CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4094 1.4215 2.6363 C 0 0 0 0 0 0 13.4320 1.1319 -0.8879 F 0 0 0 0 0 0 13.6362 -1.0235 -0.7025 F 0 0 0 0 0 0 13.2089 -0.1355 -2.6429 F 0 0 0 0 0 0 4.8215 2.0121 -3.8810 C 0 0 0 0 0 0 5.2831 2.8844 -2.8975 C 0 0 0 0 0 0 4.8738 0.6359 -3.6702 C 0 0 0 0 0 0 5.7981 2.3813 -1.7012 C 0 0 0 0 0 0 5.3885 0.1305 -2.4748 C 0 0 0 0 0 0 9.2127 0.8609 -0.8479 C 0 0 0 0 0 0 9.4435 -1.5237 -0.6313 C 0 0 0 0 0 0 10.5929 0.9683 -1.0651 C 0 0 0 0 0 0 10.8212 -1.4205 -0.8475 C 0 0 0 0 0 0 4.3102 0.9841 1.2211 C 0 0 0 0 0 0 5.2882 -0.0929 0.7454 C 0 0 0 0 0 0 3.3395 0.4003 2.1589 N 0 0 0 0 0 0 7.3072 -0.6377 -0.4039 O 0 0 0 0 0 0 8.6319 -0.3856 -0.6220 C 0 0 0 0 0 0 5.8601 0.9967 -1.4754 C 0 0 0 0 0 0 11.4150 -0.1687 -1.0578 C 0 0 0 0 0 0 6.4074 0.4628 -0.1606 C 0 0 0 0 0 0 12.8990 -0.0507 -1.3161 C 0 0 0 0 0 0 1.6995 0.9675 3.3345 H 0 0 0 0 0 0 2.9327 2.2266 3.1622 H 0 0 0 0 0 0 1.8328 1.8472 1.8088 H 0 0 0 0 0 0 4.4201 2.4054 -4.8130 H 0 0 0 0 0 0 5.2411 3.9596 -3.0615 H 0 0 0 0 0 0 4.5130 -0.0462 -4.4378 H 0 0 0 0 0 0 6.1500 3.0816 -0.9446 H 0 0 0 0 0 0 5.4215 -0.9483 -2.3272 H 0 0 0 0 0 0 8.6282 1.7752 -0.8770 H 0 0 0 0 0 0 9.0031 -2.5062 -0.4678 H 0 0 0 0 0 0 11.0245 1.9533 -1.2444 H 0 0 0 0 0 0 11.4282 -2.3254 -0.8504 H 0 0 0 0 0 0 3.7733 1.4056 0.3643 H 0 0 0 0 0 0 4.8649 1.7933 1.7111 H 0 0 0 0 0 0 5.7596 -0.5723 1.6149 H 0 0 0 0 0 0 4.7446 -0.8961 0.2292 H 0 0 0 0 0 0 3.8501 0.0290 2.9698 H 0 0 0 0 0 0 6.9208 1.2506 0.4053 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 294.899780 > 1 > 0.009459 > 3 > 0.000000 > 1 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4142 1.5772 2.6072 C 0 0 0 0 0 0 13.5976 0.2080 -0.1788 F 0 0 0 0 0 0 13.4532 -1.1601 -1.8652 F 0 0 0 0 0 0 13.2286 0.9781 -2.1806 F 0 0 0 0 0 0 4.8046 1.8239 -3.9409 C 0 0 0 0 0 0 5.2607 2.7528 -3.0079 C 0 0 0 0 0 0 4.8686 0.4619 -3.6548 C 0 0 0 0 0 0 5.7824 2.3205 -1.7871 C 0 0 0 0 0 0 5.3898 0.0272 -2.4347 C 0 0 0 0 0 0 9.4576 -1.4946 -0.5427 C 0 0 0 0 0 0 9.2087 0.8747 -0.8747 C 0 0 0 0 0 0 10.8312 -1.3950 -0.7851 C 0 0 0 0 0 0 10.5848 0.9786 -1.1186 C 0 0 0 0 0 0 4.3142 1.0762 1.2122 C 0 0 0 0 0 0 5.2990 -0.0183 0.7937 C 0 0 0 0 0 0 3.3507 0.5381 2.1842 N 0 0 0 0 0 0 7.3191 -0.6110 -0.3293 O 0 0 0 0 0 0 8.6387 -0.3624 -0.5806 C 0 0 0 0 0 0 5.8564 0.9509 -1.4857 C 0 0 0 0 0 0 11.4112 -0.1548 -1.0837 C 0 0 0 0 0 0 6.4115 0.4946 -0.1452 C 0 0 0 0 0 0 12.8978 -0.0347 -1.3256 C 0 0 0 0 0 0 1.7098 1.1574 3.3318 H 0 0 0 0 0 0 2.9329 2.4141 3.0860 H 0 0 0 0 0 0 1.8321 1.9522 1.7593 H 0 0 0 0 0 0 4.3981 2.1621 -4.8921 H 0 0 0 0 0 0 5.2095 3.8170 -3.2307 H 0 0 0 0 0 0 4.5120 -0.2643 -4.3829 H 0 0 0 0 0 0 6.1300 3.0641 -1.0710 H 0 0 0 0 0 0 5.4322 -1.0416 -2.2281 H 0 0 0 0 0 0 9.0268 -2.4693 -0.3179 H 0 0 0 0 0 0 8.6196 1.7845 -0.9341 H 0 0 0 0 0 0 11.4454 -2.2940 -0.7414 H 0 0 0 0 0 0 11.0091 1.9575 -1.3428 H 0 0 0 0 0 0 3.7717 1.4455 0.3352 H 0 0 0 0 0 0 4.8642 1.9153 1.6548 H 0 0 0 0 0 0 5.7763 -0.4454 1.6870 H 0 0 0 0 0 0 4.7600 -0.8528 0.3245 H 0 0 0 0 0 0 3.8664 0.2161 3.0127 H 0 0 0 0 0 0 6.9208 1.3160 0.3747 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 294.929993 > 1 > 0.020864 > 5 > 0.030212 > 2 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.3960 -0.0971 3.9687 C 0 0 0 0 0 0 13.2287 1.0454 -0.7466 F 0 0 0 0 0 0 13.2633 -1.0207 -0.0743 F 0 0 0 0 0 0 13.0769 -0.5713 -2.1956 F 0 0 0 0 0 0 4.9249 1.9718 -4.5595 C 0 0 0 0 0 0 5.2384 2.9663 -3.6352 C 0 0 0 0 0 0 5.0095 0.6301 -4.1931 C 0 0 0 0 0 0 5.6395 2.6200 -2.3435 C 0 0 0 0 0 0 5.4106 0.2813 -2.9021 C 0 0 0 0 0 0 9.0568 -1.2903 -0.3331 C 0 0 0 0 0 0 9.0150 0.9947 -1.0867 C 0 0 0 0 0 0 10.4521 -1.3043 -0.4221 C 0 0 0 0 0 0 10.4131 0.9841 -1.1773 C 0 0 0 0 0 0 5.2781 0.3730 1.7764 C 0 0 0 0 0 0 4.9091 0.6334 0.3119 C 0 0 0 0 0 0 4.0586 0.1748 2.5731 N 0 0 0 0 0 0 6.9765 -0.2694 -0.5286 O 0 0 0 0 0 0 8.3310 -0.1401 -0.6542 C 0 0 0 0 0 0 5.7380 1.2720 -1.9626 C 0 0 0 0 0 0 11.1490 -0.1611 -0.8367 C 0 0 0 0 0 0 6.1602 0.9152 -0.5441 C 0 0 0 0 0 0 12.6550 -0.1760 -0.9590 C 0 0 0 0 0 0 3.4757 -0.2440 4.5423 H 0 0 0 0 0 0 5.0029 -1.0031 4.0658 H 0 0 0 0 0 0 4.9333 0.7456 4.4156 H 0 0 0 0 0 0 4.6118 2.2428 -5.5659 H 0 0 0 0 0 0 5.1687 4.0145 -3.9199 H 0 0 0 0 0 0 4.7616 -0.1471 -4.9135 H 0 0 0 0 0 0 5.8754 3.4127 -1.6344 H 0 0 0 0 0 0 5.4673 -0.7726 -2.6326 H 0 0 0 0 0 0 8.5351 -2.1888 -0.0072 H 0 0 0 0 0 0 8.4985 1.9043 -1.3786 H 0 0 0 0 0 0 10.9921 -2.2153 -0.1655 H 0 0 0 0 0 0 10.9271 1.8815 -1.5223 H 0 0 0 0 0 0 5.8372 1.2312 2.1677 H 0 0 0 0 0 0 5.9189 -0.5135 1.8490 H 0 0 0 0 0 0 4.3771 -0.2437 -0.0815 H 0 0 0 0 0 0 4.2194 1.4859 0.2517 H 0 0 0 0 0 0 3.5555 -0.6406 2.2011 H 0 0 0 0 0 0 6.6956 1.7541 -0.0801 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 295.266479 > 1 > 0.013383 > 4 > 0.366699 > 3 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.4208 0.1421 4.0115 C 0 0 0 0 0 0 13.2556 0.3047 0.1844 F 0 0 0 0 0 0 13.1874 -1.3933 -1.1752 F 0 0 0 0 0 0 13.1376 0.6308 -1.9640 F 0 0 0 0 0 0 4.9012 1.7676 -4.6149 C 0 0 0 0 0 0 5.2148 2.8102 -3.7453 C 0 0 0 0 0 0 4.9933 0.4472 -4.1795 C 0 0 0 0 0 0 5.6235 2.5334 -2.4393 C 0 0 0 0 0 0 5.4020 0.1678 -2.8740 C 0 0 0 0 0 0 9.0678 -1.2559 -0.2621 C 0 0 0 0 0 0 9.0110 0.9915 -1.1203 C 0 0 0 0 0 0 10.4620 -1.2711 -0.3667 C 0 0 0 0 0 0 10.4080 0.9796 -1.2269 C 0 0 0 0 0 0 5.2908 0.5019 1.7936 C 0 0 0 0 0 0 4.9141 0.6839 0.3193 C 0 0 0 0 0 0 4.0759 0.3393 2.6052 N 0 0 0 0 0 0 6.9824 -0.2512 -0.4824 O 0 0 0 0 0 0 8.3349 -0.1244 -0.6303 C 0 0 0 0 0 0 5.7296 1.2076 -1.9891 C 0 0 0 0 0 0 11.1497 -0.1530 -0.8579 C 0 0 0 0 0 0 6.1600 0.9269 -0.5560 C 0 0 0 0 0 0 12.6577 -0.1537 -0.9540 C 0 0 0 0 0 0 3.5038 0.0207 4.5962 H 0 0 0 0 0 0 5.0328 -0.7546 4.1528 H 0 0 0 0 0 0 4.9556 1.0096 4.4114 H 0 0 0 0 0 0 4.5822 1.9844 -5.6326 H 0 0 0 0 0 0 5.1393 3.8419 -4.0840 H 0 0 0 0 0 0 4.7453 -0.3676 -4.8572 H 0 0 0 0 0 0 5.8594 3.3630 -1.7737 H 0 0 0 0 0 0 5.4645 -0.8703 -2.5502 H 0 0 0 0 0 0 8.5528 -2.1375 0.1165 H 0 0 0 0 0 0 8.4896 1.8879 -1.4425 H 0 0 0 0 0 0 11.0081 -2.1642 -0.0642 H 0 0 0 0 0 0 10.9164 1.8651 -1.6090 H 0 0 0 0 0 0 5.8472 1.3820 2.1371 H 0 0 0 0 0 0 5.9365 -0.3765 1.9093 H 0 0 0 0 0 0 4.3848 -0.2151 -0.0255 H 0 0 0 0 0 0 4.2198 1.5287 0.2181 H 0 0 0 0 0 0 3.5754 -0.4968 2.2785 H 0 0 0 0 0 0 6.6931 1.7912 -0.1385 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 295.320465 > 1 > 0.011168 > 9 > 0.420685 > 4 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7460 1.3456 3.1580 C 0 0 0 0 0 0 13.7631 -0.5401 -1.6376 F 0 0 0 0 0 0 13.5468 0.8217 0.0418 F 0 0 0 0 0 0 13.3468 -1.3234 0.3498 F 0 0 0 0 0 0 3.4305 1.7217 -3.8196 C 0 0 0 0 0 0 3.7025 0.3928 -3.5021 C 0 0 0 0 0 0 4.1549 2.7442 -3.2108 C 0 0 0 0 0 0 4.6986 0.0853 -2.5731 C 0 0 0 0 0 0 5.1519 2.4394 -2.2815 C 0 0 0 0 0 0 9.3282 0.6131 -0.1706 C 0 0 0 0 0 0 9.5741 -0.8742 -2.0455 C 0 0 0 0 0 0 10.7095 0.5452 0.0558 C 0 0 0 0 0 0 10.9528 -0.9441 -1.8227 C 0 0 0 0 0 0 5.0411 1.0891 1.1423 C 0 0 0 0 0 0 5.9414 0.1363 0.3512 C 0 0 0 0 0 0 4.5906 0.4400 2.3822 N 0 0 0 0 0 0 7.4297 -0.1238 -1.5608 O 0 0 0 0 0 0 8.7541 -0.0912 -1.2279 C 0 0 0 0 0 0 5.4357 1.1050 -1.9479 C 0 0 0 0 0 0 11.5395 -0.2254 -0.7725 C 0 0 0 0 0 0 6.5174 0.7881 -0.9220 C 0 0 0 0 0 0 13.0252 -0.3135 -0.5106 C 0 0 0 0 0 0 3.4253 0.8448 4.0766 H 0 0 0 0 0 0 4.2862 2.2552 3.4401 H 0 0 0 0 0 0 2.8454 1.6203 2.5995 H 0 0 0 0 0 0 2.6541 1.9607 -4.5438 H 0 0 0 0 0 0 3.1390 -0.4069 -3.9792 H 0 0 0 0 0 0 3.9436 3.7826 -3.4598 H 0 0 0 0 0 0 4.9001 -0.9598 -2.3414 H 0 0 0 0 0 0 5.7044 3.2560 -1.8183 H 0 0 0 0 0 0 8.7390 1.2185 0.5120 H 0 0 0 0 0 0 9.1394 -1.4386 -2.8693 H 0 0 0 0 0 0 11.1362 1.1009 0.8912 H 0 0 0 0 0 0 11.5662 -1.5639 -2.4761 H 0 0 0 0 0 0 4.1675 1.3636 0.5408 H 0 0 0 0 0 0 5.5962 2.0048 1.3788 H 0 0 0 0 0 0 6.7695 -0.1974 0.9896 H 0 0 0 0 0 0 5.3916 -0.7795 0.0959 H 0 0 0 0 0 0 5.4155 0.2076 2.9492 H 0 0 0 0 0 0 7.0253 1.7285 -0.6763 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 295.656372 > 1 > 0.020360 > 4 > 0.756592 > 5 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7802 1.5764 3.1275 C 0 0 0 0 0 0 13.3796 -0.0631 0.8024 F 0 0 0 0 0 0 13.5917 -1.4911 -0.8217 F 0 0 0 0 0 0 13.7043 0.6436 -1.2302 F 0 0 0 0 0 0 3.4025 1.5512 -3.8556 C 0 0 0 0 0 0 4.1274 2.6091 -3.3108 C 0 0 0 0 0 0 3.6835 0.2432 -3.4671 C 0 0 0 0 0 0 5.1337 2.3606 -2.3750 C 0 0 0 0 0 0 4.6890 -0.0079 -2.5314 C 0 0 0 0 0 0 9.3344 0.6622 -0.1957 C 0 0 0 0 0 0 9.5668 -0.9446 -1.9709 C 0 0 0 0 0 0 10.7156 0.5989 0.0332 C 0 0 0 0 0 0 10.9453 -1.0100 -1.7456 C 0 0 0 0 0 0 5.0587 1.2080 1.1185 C 0 0 0 0 0 0 5.9553 0.2138 0.3756 C 0 0 0 0 0 0 4.6210 0.6300 2.3975 N 0 0 0 0 0 0 7.4282 -0.1511 -1.5320 O 0 0 0 0 0 0 8.7531 -0.1068 -1.2027 C 0 0 0 0 0 0 5.4267 1.0479 -1.9704 C 0 0 0 0 0 0 11.5364 -0.2420 -0.7335 C 0 0 0 0 0 0 6.5186 0.7930 -0.9379 C 0 0 0 0 0 0 13.0283 -0.2895 -0.4981 C 0 0 0 0 0 0 3.4690 1.1283 4.0761 H 0 0 0 0 0 0 4.3199 2.5022 3.3520 H 0 0 0 0 0 0 2.8740 1.8161 2.5620 H 0 0 0 0 0 0 2.6188 1.7464 -4.5850 H 0 0 0 0 0 0 3.9090 3.6312 -3.6152 H 0 0 0 0 0 0 3.1197 -0.5841 -3.8941 H 0 0 0 0 0 0 5.6863 3.2040 -1.9626 H 0 0 0 0 0 0 4.8973 -1.0378 -2.2437 H 0 0 0 0 0 0 8.7518 1.3196 0.4431 H 0 0 0 0 0 0 9.1276 -1.5535 -2.7599 H 0 0 0 0 0 0 11.1491 1.2125 0.8234 H 0 0 0 0 0 0 11.5547 -1.6669 -2.3657 H 0 0 0 0 0 0 4.1791 1.4450 0.5100 H 0 0 0 0 0 0 5.6129 2.1373 1.2971 H 0 0 0 0 0 0 6.7897 -0.0806 1.0251 H 0 0 0 0 0 0 5.4062 -0.7166 0.1779 H 0 0 0 0 0 0 5.4516 0.4328 2.9697 H 0 0 0 0 0 0 7.0259 1.7472 -0.7514 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 295.700043 > 1 > 0.003150 > 4 > 0.800262 > 6 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6452 -0.8895 2.0973 C 0 0 0 0 0 0 13.4974 -1.1457 -0.4646 F 0 0 0 0 0 0 12.9548 -1.0922 -2.5715 F 0 0 0 0 0 0 13.4555 0.7498 -1.5261 F 0 0 0 0 0 0 4.7094 1.9201 -3.9876 C 0 0 0 0 0 0 4.9687 3.0004 -3.1474 C 0 0 0 0 0 0 5.0444 0.6297 -3.5835 C 0 0 0 0 0 0 5.5643 2.7908 -1.9022 C 0 0 0 0 0 0 5.6405 0.4178 -2.3385 C 0 0 0 0 0 0 9.3052 -1.0813 0.0413 C 0 0 0 0 0 0 9.2540 1.0148 -1.1406 C 0 0 0 0 0 0 10.6583 -1.2371 -0.2748 C 0 0 0 0 0 0 10.6096 0.8616 -1.4594 C 0 0 0 0 0 0 4.5130 0.1419 0.9756 C 0 0 0 0 0 0 5.4961 1.3181 1.0174 C 0 0 0 0 0 0 3.6044 0.2125 2.1320 N 0 0 0 0 0 0 7.2826 0.0673 -0.0093 O 0 0 0 0 0 0 8.5985 0.0484 -0.3791 C 0 0 0 0 0 0 5.9117 1.4962 -1.4812 C 0 0 0 0 0 0 11.3305 -0.2600 -1.0219 C 0 0 0 0 0 0 6.5500 1.3013 -0.1118 C 0 0 0 0 0 0 12.7863 -0.4331 -1.3879 C 0 0 0 0 0 0 1.9780 -0.8168 2.9616 H 0 0 0 0 0 0 2.0302 -0.8581 1.1921 H 0 0 0 0 0 0 3.1544 -1.8570 2.1531 H 0 0 0 0 0 0 4.2450 2.0838 -4.9581 H 0 0 0 0 0 0 4.7062 4.0090 -3.4615 H 0 0 0 0 0 0 4.8409 -0.2153 -4.2387 H 0 0 0 0 0 0 5.7573 3.6492 -1.2594 H 0 0 0 0 0 0 5.8901 -0.6004 -2.0436 H 0 0 0 0 0 0 8.8023 -1.8516 0.6239 H 0 0 0 0 0 0 8.7426 1.8946 -1.5208 H 0 0 0 0 0 0 11.1848 -2.1281 0.0664 H 0 0 0 0 0 0 11.1012 1.6274 -2.0597 H 0 0 0 0 0 0 5.0632 -0.8053 1.0032 H 0 0 0 0 0 0 3.9277 0.1732 0.0502 H 0 0 0 0 0 0 4.9426 2.2660 0.9950 H 0 0 0 0 0 0 6.0315 1.2822 1.9763 H 0 0 0 0 0 0 3.0796 1.0945 2.0793 H 0 0 0 0 0 0 7.2237 2.1446 0.0932 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 297.628296 > 1 > 0.030933 > 1 > 2.728516 > 7 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6832 -0.7292 2.2279 C 0 0 0 0 0 0 13.1269 0.0905 -2.5938 F 0 0 0 0 0 0 13.6080 0.2012 -0.4742 F 0 0 0 0 0 0 13.1977 -1.7245 -1.4012 F 0 0 0 0 0 0 4.6714 1.6925 -4.0464 C 0 0 0 0 0 0 5.0192 0.4338 -3.5615 C 0 0 0 0 0 0 4.9301 2.8275 -3.2815 C 0 0 0 0 0 0 5.6278 0.3083 -2.3108 C 0 0 0 0 0 0 5.5382 2.7042 -2.0308 C 0 0 0 0 0 0 9.3236 -1.0095 0.1170 C 0 0 0 0 0 0 9.2464 1.0091 -1.1915 C 0 0 0 0 0 0 10.6731 -1.1791 -0.2070 C 0 0 0 0 0 0 10.5984 0.8420 -1.5185 C 0 0 0 0 0 0 4.5324 0.2410 1.0240 C 0 0 0 0 0 0 5.5061 1.4250 0.9797 C 0 0 0 0 0 0 3.6334 0.3801 2.1816 N 0 0 0 0 0 0 7.2942 0.1236 0.0210 O 0 0 0 0 0 0 8.6050 0.0877 -0.3650 C 0 0 0 0 0 0 5.8987 1.4425 -1.5288 C 0 0 0 0 0 0 11.3262 -0.2563 -1.0358 C 0 0 0 0 0 0 6.5504 1.3424 -0.1555 C 0 0 0 0 0 0 12.7900 -0.4210 -1.3728 C 0 0 0 0 0 0 2.0229 -0.6052 3.0917 H 0 0 0 0 0 0 2.0601 -0.7619 1.3283 H 0 0 0 0 0 0 3.2009 -1.6870 2.3422 H 0 0 0 0 0 0 4.1972 1.7888 -5.0212 H 0 0 0 0 0 0 4.8161 -0.4538 -4.1578 H 0 0 0 0 0 0 4.6576 3.8114 -3.6588 H 0 0 0 0 0 0 5.8873 -0.6867 -1.9519 H 0 0 0 0 0 0 5.7306 3.6044 -1.4477 H 0 0 0 0 0 0 8.8337 -1.7414 0.7574 H 0 0 0 0 0 0 8.7275 1.8650 -1.6138 H 0 0 0 0 0 0 11.2113 -2.0393 0.1904 H 0 0 0 0 0 0 11.0811 1.5771 -2.1627 H 0 0 0 0 0 0 5.0908 -0.6981 1.1084 H 0 0 0 0 0 0 3.9389 0.2071 0.1040 H 0 0 0 0 0 0 4.9445 2.3651 0.9003 H 0 0 0 0 0 0 6.0499 1.4562 1.9340 H 0 0 0 0 0 0 3.1008 1.2527 2.0762 H 0 0 0 0 0 0 7.2188 2.2024 -0.0119 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 297.695251 > 1 > 0.022490 > 2 > 2.795471 > 8 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2486 -0.6210 2.7832 C 0 0 0 0 0 0 13.1891 -1.0315 0.7798 F 0 0 0 0 0 0 13.4781 -1.4410 -1.3381 F 0 0 0 0 0 0 13.6794 0.5885 -0.5883 F 0 0 0 0 0 0 3.2117 1.6938 -3.7629 C 0 0 0 0 0 0 3.7559 2.8373 -3.1833 C 0 0 0 0 0 0 3.7682 0.4460 -3.4917 C 0 0 0 0 0 0 4.8579 2.7331 -2.3321 C 0 0 0 0 0 0 4.8710 0.3396 -2.6407 C 0 0 0 0 0 0 9.4848 1.1276 -0.5580 C 0 0 0 0 0 0 9.2698 -1.1100 -1.4133 C 0 0 0 0 0 0 10.8563 0.9139 -0.3635 C 0 0 0 0 0 0 10.6377 -1.3269 -1.2208 C 0 0 0 0 0 0 5.3711 0.3255 0.8717 C 0 0 0 0 0 0 6.1892 1.5235 0.3736 C 0 0 0 0 0 0 5.0442 0.5037 2.2959 N 0 0 0 0 0 0 7.3419 0.1798 -1.3286 O 0 0 0 0 0 0 8.6844 0.1171 -1.0877 C 0 0 0 0 0 0 5.4339 1.4823 -2.0491 C 0 0 0 0 0 0 11.4510 -0.3114 -0.7006 C 0 0 0 0 0 0 6.6304 1.4063 -1.1013 C 0 0 0 0 0 0 12.9257 -0.5444 -0.4680 C 0 0 0 0 0 0 4.0136 -0.4675 3.8409 H 0 0 0 0 0 0 3.3041 -0.7111 2.2369 H 0 0 0 0 0 0 4.8033 -1.5611 2.7008 H 0 0 0 0 0 0 2.3525 1.7749 -4.4260 H 0 0 0 0 0 0 3.3216 3.8130 -3.3934 H 0 0 0 0 0 0 3.3427 -0.4486 -3.9429 H 0 0 0 0 0 0 5.2669 3.6405 -1.8882 H 0 0 0 0 0 0 5.2828 -0.6490 -2.4422 H 0 0 0 0 0 0 9.0861 2.0970 -0.2740 H 0 0 0 0 0 0 8.6572 -1.9121 -1.8226 H 0 0 0 0 0 0 11.4619 1.7174 0.0566 H 0 0 0 0 0 0 11.0644 -2.2951 -1.4814 H 0 0 0 0 0 0 5.9481 -0.5973 0.7440 H 0 0 0 0 0 0 4.4449 0.2349 0.2938 H 0 0 0 0 0 0 5.6177 2.4498 0.5175 H 0 0 0 0 0 0 7.0834 1.6071 1.0040 H 0 0 0 0 0 0 4.4837 1.3591 2.3963 H 0 0 0 0 0 0 7.2668 2.2584 -1.3713 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 299.068817 > 1 > 0.022818 > 4 > 4.169037 > 9 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2914 -0.3703 2.8823 C 0 0 0 0 0 0 13.4600 0.2671 0.5343 F 0 0 0 0 0 0 13.2593 -1.7959 -0.1180 F 0 0 0 0 0 0 13.6538 -0.2290 -1.5759 F 0 0 0 0 0 0 3.1812 1.5050 -3.7921 C 0 0 0 0 0 0 3.7315 2.6844 -3.2963 C 0 0 0 0 0 0 3.7409 0.2778 -3.4440 C 0 0 0 0 0 0 4.8428 2.6369 -2.4520 C 0 0 0 0 0 0 4.8528 0.2280 -2.5999 C 0 0 0 0 0 0 9.4881 1.1503 -0.6192 C 0 0 0 0 0 0 9.2632 -1.1419 -1.3121 C 0 0 0 0 0 0 10.8599 0.9469 -0.4161 C 0 0 0 0 0 0 10.6314 -1.3485 -1.1110 C 0 0 0 0 0 0 5.3921 0.4471 0.8997 C 0 0 0 0 0 0 6.2034 1.6095 0.3140 C 0 0 0 0 0 0 5.0804 0.7198 2.3124 N 0 0 0 0 0 0 7.3385 0.1554 -1.3082 O 0 0 0 0 0 0 8.6820 0.1063 -1.0694 C 0 0 0 0 0 0 5.4220 1.4074 -2.0922 C 0 0 0 0 0 0 11.4467 -0.3056 -0.6519 C 0 0 0 0 0 0 6.6288 1.3943 -1.1545 C 0 0 0 0 0 0 12.9302 -0.5133 -0.4538 C 0 0 0 0 0 0 4.0675 -0.1466 3.9298 H 0 0 0 0 0 0 3.3413 -0.4972 2.3534 H 0 0 0 0 0 0 4.8464 -1.3135 2.8568 H 0 0 0 0 0 0 2.3149 1.5420 -4.4497 H 0 0 0 0 0 0 3.2948 3.6442 -3.5665 H 0 0 0 0 0 0 3.3105 -0.6447 -3.8296 H 0 0 0 0 0 0 5.2564 3.5717 -2.0743 H 0 0 0 0 0 0 5.2670 -0.7453 -2.3401 H 0 0 0 0 0 0 9.0944 2.1403 -0.4089 H 0 0 0 0 0 0 8.6476 -1.9677 -1.6659 H 0 0 0 0 0 0 11.4715 1.7794 -0.0675 H 0 0 0 0 0 0 11.0563 -2.3311 -1.3144 H 0 0 0 0 0 0 5.9689 -0.4819 0.8279 H 0 0 0 0 0 0 4.4600 0.3175 0.3393 H 0 0 0 0 0 0 5.6323 2.5430 0.4019 H 0 0 0 0 0 0 7.1041 1.7356 0.9277 H 0 0 0 0 0 0 4.5199 1.5796 2.3614 H 0 0 0 0 0 0 7.2617 2.2264 -1.4876 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 299.081482 > 1 > 0.024262 > 3 > 4.181702 > 10 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.4089 0.4308 4.0479 C 0 0 0 0 0 0 13.0947 1.1243 -0.4184 F 0 0 0 0 0 0 13.1992 -1.0494 -0.4007 F 0 0 0 0 0 0 12.9836 0.0177 -2.2851 F 0 0 0 0 0 0 5.1103 1.5957 -4.6723 C 0 0 0 0 0 0 4.8305 0.3560 -4.1013 C 0 0 0 0 0 0 5.7395 2.5833 -3.9170 C 0 0 0 0 0 0 5.1795 0.1032 -2.7734 C 0 0 0 0 0 0 6.0898 2.3328 -2.5886 C 0 0 0 0 0 0 8.8966 -0.8403 -1.6726 C 0 0 0 0 0 0 9.0234 0.3694 0.4171 C 0 0 0 0 0 0 10.2832 -0.7444 -1.8141 C 0 0 0 0 0 0 10.4106 0.4651 0.2762 C 0 0 0 0 0 0 5.3009 0.6047 1.8165 C 0 0 0 0 0 0 4.9382 0.7375 0.3340 C 0 0 0 0 0 0 4.0784 0.5795 2.6321 N 0 0 0 0 0 0 6.9160 -0.4164 -0.4507 O 0 0 0 0 0 0 8.2704 -0.2628 -0.5709 C 0 0 0 0 0 0 5.8147 1.0887 -2.0001 C 0 0 0 0 0 0 11.0558 -0.0798 -0.8470 C 0 0 0 0 0 0 6.1974 0.8322 -0.5484 C 0 0 0 0 0 0 12.5586 0.0039 -0.9870 C 0 0 0 0 0 0 3.4860 0.4117 4.6356 H 0 0 0 0 0 0 4.9498 -0.5020 4.2379 H 0 0 0 0 0 0 5.0098 1.2741 4.4030 H 0 0 0 0 0 0 4.8383 1.7923 -5.7076 H 0 0 0 0 0 0 4.3402 -0.4164 -4.6909 H 0 0 0 0 0 0 5.9584 3.5518 -4.3631 H 0 0 0 0 0 0 4.9568 -0.8729 -2.3441 H 0 0 0 0 0 0 6.5809 3.1190 -2.0166 H 0 0 0 0 0 0 8.3097 -1.3598 -2.4270 H 0 0 0 0 0 0 8.5472 0.7807 1.3036 H 0 0 0 0 0 0 10.7608 -1.1941 -2.6842 H 0 0 0 0 0 0 10.9905 0.9636 1.0528 H 0 0 0 0 0 0 5.9241 1.4559 2.1151 H 0 0 0 0 0 0 5.8771 -0.3138 1.9790 H 0 0 0 0 0 0 4.3360 -0.1323 0.0390 H 0 0 0 0 0 0 4.3161 1.6301 0.1848 H 0 0 0 0 0 0 3.5139 -0.2312 2.3487 H 0 0 0 0 0 0 6.8055 1.6702 -0.1807 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 299.551544 > 1 > 0.034041 > 5 > 4.651764 > 11 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4050 0.0242 1.8693 C 0 0 0 0 0 0 13.4540 1.0515 -1.0349 F 0 0 0 0 0 0 13.6029 -1.0919 -0.7107 F 0 0 0 0 0 0 13.1468 -0.3222 -2.6946 F 0 0 0 0 0 0 4.7949 1.9792 -3.8656 C 0 0 0 0 0 0 4.8144 0.6196 -3.5617 C 0 0 0 0 0 0 5.3075 2.9024 -2.9565 C 0 0 0 0 0 0 5.3472 0.1818 -2.3478 C 0 0 0 0 0 0 5.8406 2.4670 -1.7418 C 0 0 0 0 0 0 9.4015 -1.4616 -0.4980 C 0 0 0 0 0 0 9.2315 0.9093 -0.8670 C 0 0 0 0 0 0 10.7750 -1.4140 -0.7562 C 0 0 0 0 0 0 10.6077 0.9610 -1.1267 C 0 0 0 0 0 0 4.3845 1.3175 1.2948 C 0 0 0 0 0 0 5.3207 0.1798 0.8760 C 0 0 0 0 0 0 3.4463 0.9261 2.3599 N 0 0 0 0 0 0 7.2980 -0.4995 -0.2749 O 0 0 0 0 0 0 8.6227 -0.3017 -0.5436 C 0 0 0 0 0 0 5.8699 1.0999 -1.4227 C 0 0 0 0 0 0 11.3975 -0.1970 -1.0649 C 0 0 0 0 0 0 6.4354 0.6409 -0.0873 C 0 0 0 0 0 0 12.8765 -0.1405 -1.3689 C 0 0 0 0 0 0 1.6863 -0.1641 2.6732 H 0 0 0 0 0 0 1.8580 0.4598 1.0269 H 0 0 0 0 0 0 2.8161 -0.9448 1.5725 H 0 0 0 0 0 0 4.3795 2.3198 -4.8120 H 0 0 0 0 0 0 4.4140 -0.1021 -4.2712 H 0 0 0 0 0 0 5.2911 3.9647 -3.1932 H 0 0 0 0 0 0 5.3543 -0.8849 -2.1274 H 0 0 0 0 0 0 6.2321 3.2065 -1.0442 H 0 0 0 0 0 0 8.9386 -2.4177 -0.2579 H 0 0 0 0 0 0 8.6724 1.8367 -0.9417 H 0 0 0 0 0 0 11.3561 -2.3348 -0.7144 H 0 0 0 0 0 0 11.0614 1.9188 -1.3823 H 0 0 0 0 0 0 3.8296 1.7146 0.4372 H 0 0 0 0 0 0 4.9919 2.1425 1.6859 H 0 0 0 0 0 0 5.7946 -0.2508 1.7691 H 0 0 0 0 0 0 4.7545 -0.6423 0.4202 H 0 0 0 0 0 0 2.9792 1.7812 2.6902 H 0 0 0 0 0 0 6.9838 1.4495 0.4125 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 299.688477 > 1 > 0.035639 > 5 > 4.788696 > 12 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4242 0.1492 1.9271 C 0 0 0 0 0 0 13.2151 0.8125 -2.3028 F 0 0 0 0 0 0 13.6119 0.1726 -0.2609 F 0 0 0 0 0 0 13.3857 -1.3044 -1.8432 F 0 0 0 0 0 0 4.7691 1.7787 -3.9266 C 0 0 0 0 0 0 4.8003 0.4399 -3.5423 C 0 0 0 0 0 0 5.2795 2.7581 -3.0772 C 0 0 0 0 0 0 5.3428 0.0791 -2.3076 C 0 0 0 0 0 0 5.8224 2.3998 -1.8418 C 0 0 0 0 0 0 9.2280 0.9231 -0.9005 C 0 0 0 0 0 0 9.4167 -1.4239 -0.4086 C 0 0 0 0 0 0 10.5999 0.9676 -1.1828 C 0 0 0 0 0 0 10.7860 -1.3834 -0.6891 C 0 0 0 0 0 0 4.3902 1.4216 1.2658 C 0 0 0 0 0 0 5.3335 0.2683 0.9103 C 0 0 0 0 0 0 3.4605 1.0869 2.3574 N 0 0 0 0 0 0 7.3107 -0.4627 -0.2085 O 0 0 0 0 0 0 8.6300 -0.2726 -0.5072 C 0 0 0 0 0 0 5.8635 1.0544 -1.4419 C 0 0 0 0 0 0 11.3939 -0.1852 -1.0874 C 0 0 0 0 0 0 6.4397 0.6799 -0.0848 C 0 0 0 0 0 0 12.8768 -0.1277 -1.3714 C 0 0 0 0 0 0 1.7111 0.0035 2.7447 H 0 0 0 0 0 0 1.8694 0.5296 1.0633 H 0 0 0 0 0 0 2.8417 -0.8324 1.6862 H 0 0 0 0 0 0 4.3460 2.0593 -4.8892 H 0 0 0 0 0 0 4.4015 -0.3258 -4.2052 H 0 0 0 0 0 0 5.2540 3.8043 -3.3767 H 0 0 0 0 0 0 5.3591 -0.9726 -2.0240 H 0 0 0 0 0 0 6.2121 3.1824 -1.1918 H 0 0 0 0 0 0 8.6641 1.8442 -1.0101 H 0 0 0 0 0 0 8.9637 -2.3669 -0.1059 H 0 0 0 0 0 0 11.0466 1.9152 -1.4850 H 0 0 0 0 0 0 11.3749 -2.2955 -0.5964 H 0 0 0 0 0 0 3.8278 1.7625 0.3892 H 0 0 0 0 0 0 4.9927 2.2731 1.6038 H 0 0 0 0 0 0 5.8154 -0.1046 1.8249 H 0 0 0 0 0 0 4.7718 -0.5839 0.5074 H 0 0 0 0 0 0 2.9881 1.9565 2.6389 H 0 0 0 0 0 0 6.9839 1.5209 0.3633 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 299.722382 > 1 > 0.006404 > 6 > 4.822601 > 13 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7187 -0.0154 2.5035 C 0 0 0 0 0 0 13.5913 0.7827 -0.1044 F 0 0 0 0 0 0 13.3241 -1.3187 0.3947 F 0 0 0 0 0 0 13.7148 -0.7266 -1.6628 F 0 0 0 0 0 0 3.3885 1.7079 -3.7636 C 0 0 0 0 0 0 3.6327 0.4027 -3.3424 C 0 0 0 0 0 0 4.1623 2.7549 -3.2671 C 0 0 0 0 0 0 4.6501 0.1434 -2.4221 C 0 0 0 0 0 0 5.1806 2.4982 -2.3466 C 0 0 0 0 0 0 9.3639 0.7148 -0.1991 C 0 0 0 0 0 0 9.5072 -0.9377 -1.9417 C 0 0 0 0 0 0 10.7475 0.6150 0.0000 C 0 0 0 0 0 0 10.8880 -1.0396 -1.7460 C 0 0 0 0 0 0 5.1302 1.4522 1.1718 C 0 0 0 0 0 0 5.9817 0.4044 0.4474 C 0 0 0 0 0 0 4.7358 1.0349 2.5272 N 0 0 0 0 0 0 7.4043 -0.0679 -1.4747 O 0 0 0 0 0 0 8.7374 -0.0566 -1.1768 C 0 0 0 0 0 0 5.4369 1.1885 -1.9094 C 0 0 0 0 0 0 11.5275 -0.2551 -0.7768 C 0 0 0 0 0 0 6.5413 0.9256 -0.8920 C 0 0 0 0 0 0 13.0155 -0.3758 -0.5430 C 0 0 0 0 0 0 3.3970 -0.2256 3.5285 H 0 0 0 0 0 0 2.8363 0.2904 1.9321 H 0 0 0 0 0 0 4.1113 -0.9495 2.0922 H 0 0 0 0 0 0 2.5954 1.9094 -4.4810 H 0 0 0 0 0 0 3.0307 -0.4162 -3.7319 H 0 0 0 0 0 0 3.9726 3.7747 -3.5972 H 0 0 0 0 0 0 4.8292 -0.8845 -2.1088 H 0 0 0 0 0 0 5.7715 3.3333 -1.9718 H 0 0 0 0 0 0 8.8147 1.3987 0.4414 H 0 0 0 0 0 0 9.0311 -1.5545 -2.7026 H 0 0 0 0 0 0 11.2156 1.2247 0.7733 H 0 0 0 0 0 0 11.4615 -1.7362 -2.3568 H 0 0 0 0 0 0 4.2408 1.7173 0.5888 H 0 0 0 0 0 0 5.7226 2.3693 1.2752 H 0 0 0 0 0 0 6.8153 0.1052 1.0953 H 0 0 0 0 0 0 5.4076 -0.5147 0.2774 H 0 0 0 0 0 0 4.3206 1.8521 2.9942 H 0 0 0 0 0 0 7.0856 1.8661 -0.7436 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 300.434326 > 1 > 0.001925 > 6 > 5.534546 > 14 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7420 0.2031 2.5571 C 0 0 0 0 0 0 13.4144 -0.0212 0.7313 F 0 0 0 0 0 0 13.5338 -1.5907 -0.7668 F 0 0 0 0 0 0 13.7045 0.4955 -1.3627 F 0 0 0 0 0 0 3.3696 1.5288 -3.8041 C 0 0 0 0 0 0 3.6143 0.2529 -3.3011 C 0 0 0 0 0 0 4.1488 2.6038 -3.3819 C 0 0 0 0 0 0 4.6378 0.0514 -2.3731 C 0 0 0 0 0 0 5.1733 2.4049 -2.4538 C 0 0 0 0 0 0 9.4982 -1.0045 -1.8580 C 0 0 0 0 0 0 9.3682 0.7556 -0.2232 C 0 0 0 0 0 0 10.8796 -1.0984 -1.6627 C 0 0 0 0 0 0 10.7525 0.6641 -0.0245 C 0 0 0 0 0 0 5.1444 1.5830 1.1257 C 0 0 0 0 0 0 5.9911 0.4912 0.4633 C 0 0 0 0 0 0 4.7592 1.2524 2.5074 N 0 0 0 0 0 0 7.3999 -0.1021 -1.4356 O 0 0 0 0 0 0 8.7343 -0.0760 -1.1451 C 0 0 0 0 0 0 5.4301 1.1256 -1.9345 C 0 0 0 0 0 0 11.5237 -0.2675 -0.7361 C 0 0 0 0 0 0 6.5414 0.9265 -0.9102 C 0 0 0 0 0 0 13.0193 -0.3466 -0.5352 C 0 0 0 0 0 0 3.4272 0.0582 3.5955 H 0 0 0 0 0 0 2.8558 0.4724 1.9735 H 0 0 0 0 0 0 4.1318 -0.7553 2.2030 H 0 0 0 0 0 0 2.5718 1.6854 -4.5276 H 0 0 0 0 0 0 3.0080 -0.5880 -3.6327 H 0 0 0 0 0 0 3.9588 3.6006 -3.7759 H 0 0 0 0 0 0 4.8172 -0.9545 -1.9955 H 0 0 0 0 0 0 5.7683 3.2610 -2.1380 H 0 0 0 0 0 0 9.0174 -1.6631 -2.5800 H 0 0 0 0 0 0 8.8251 1.4846 0.3712 H 0 0 0 0 0 0 11.4497 -1.8268 -2.2387 H 0 0 0 0 0 0 11.2277 1.3275 0.6986 H 0 0 0 0 0 0 4.2510 1.8110 0.5331 H 0 0 0 0 0 0 5.7373 2.5046 1.1669 H 0 0 0 0 0 0 6.8292 0.2335 1.1232 H 0 0 0 0 0 0 5.4161 -0.4366 0.3558 H 0 0 0 0 0 0 4.3471 2.0977 2.9246 H 0 0 0 0 0 0 7.0869 1.8740 -0.8251 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 300.462433 > 1 > 0.039189 > 1 > 5.562653 > 15 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.5839 0.5140 3.7962 C 0 0 0 0 0 0 13.1625 -0.9479 0.0165 F 0 0 0 0 0 0 13.0425 -0.2557 -2.0433 F 0 0 0 0 0 0 13.0312 1.1793 -0.4071 F 0 0 0 0 0 0 4.8870 2.0699 -4.5336 C 0 0 0 0 0 0 5.0453 0.7026 -4.3171 C 0 0 0 0 0 0 5.0811 2.9672 -3.4854 C 0 0 0 0 0 0 5.4010 0.2309 -3.0521 C 0 0 0 0 0 0 5.4366 2.4980 -2.2194 C 0 0 0 0 0 0 8.9960 -1.4180 -0.4887 C 0 0 0 0 0 0 8.8473 0.9365 -0.9619 C 0 0 0 0 0 0 10.3922 -1.3436 -0.5078 C 0 0 0 0 0 0 10.2461 1.0148 -0.9821 C 0 0 0 0 0 0 4.9513 -0.2330 1.5965 C 0 0 0 0 0 0 4.7015 0.1732 0.1394 C 0 0 0 0 0 0 5.3268 0.9245 2.4178 N 0 0 0 0 0 0 6.8675 -0.4988 -0.6670 O 0 0 0 0 0 0 8.2156 -0.2791 -0.7053 C 0 0 0 0 0 0 5.6087 1.1237 -1.9884 C 0 0 0 0 0 0 11.0352 -0.1211 -0.7455 C 0 0 0 0 0 0 5.9782 0.6316 -0.5940 C 0 0 0 0 0 0 12.5431 -0.0373 -0.7917 C 0 0 0 0 0 0 5.8537 1.3917 4.3916 H 0 0 0 0 0 0 4.6992 0.0563 4.2506 H 0 0 0 0 0 0 6.4205 -0.1901 3.8481 H 0 0 0 0 0 0 4.6094 2.4366 -5.5199 H 0 0 0 0 0 0 4.8904 0.0010 -5.1347 H 0 0 0 0 0 0 4.9535 4.0351 -3.6531 H 0 0 0 0 0 0 5.5163 -0.8415 -2.9007 H 0 0 0 0 0 0 5.5785 3.2148 -1.4113 H 0 0 0 0 0 0 8.5167 -2.3775 -0.3006 H 0 0 0 0 0 0 8.2890 1.8453 -1.1663 H 0 0 0 0 0 0 10.9752 -2.2480 -0.3359 H 0 0 0 0 0 0 10.7186 1.9752 -1.1892 H 0 0 0 0 0 0 5.7333 -0.9999 1.6391 H 0 0 0 0 0 0 4.0313 -0.6793 1.9937 H 0 0 0 0 0 0 4.2784 -0.6997 -0.3761 H 0 0 0 0 0 0 3.9363 0.9602 0.1042 H 0 0 0 0 0 0 4.5426 1.5883 2.4240 H 0 0 0 0 0 0 6.4365 1.4429 -0.0149 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 301.472260 > 1 > 0.031755 > 3 > 6.572479 > 16 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.6095 0.7434 3.7996 C 0 0 0 0 0 0 13.1587 -1.1847 -1.1385 F 0 0 0 0 0 0 13.0189 0.9188 -1.6649 F 0 0 0 0 0 0 13.0665 0.3234 0.4278 F 0 0 0 0 0 0 4.8613 1.8779 -4.5940 C 0 0 0 0 0 0 5.0211 0.5234 -4.3087 C 0 0 0 0 0 0 5.0631 2.8277 -3.5947 C 0 0 0 0 0 0 5.3858 0.1173 -3.0236 C 0 0 0 0 0 0 5.4275 2.4241 -2.3088 C 0 0 0 0 0 0 9.0039 -1.3932 -0.4158 C 0 0 0 0 0 0 8.8460 0.9381 -0.9902 C 0 0 0 0 0 0 10.3997 -1.3179 -0.4527 C 0 0 0 0 0 0 10.2444 1.0172 -1.0286 C 0 0 0 0 0 0 4.9671 -0.1139 1.6434 C 0 0 0 0 0 0 4.7082 0.2186 0.1693 C 0 0 0 0 0 0 5.3439 1.0841 2.4039 N 0 0 0 0 0 0 6.8720 -0.4867 -0.6142 O 0 0 0 0 0 0 8.2191 -0.2666 -0.6767 C 0 0 0 0 0 0 5.6010 1.0634 -2.0086 C 0 0 0 0 0 0 11.0378 -0.1102 -0.7669 C 0 0 0 0 0 0 5.9795 0.6432 -0.5933 C 0 0 0 0 0 0 12.5456 -0.0154 -0.7878 C 0 0 0 0 0 0 5.8801 1.6503 4.3491 H 0 0 0 0 0 0 4.7286 0.3067 4.2812 H 0 0 0 0 0 0 6.4484 0.0448 3.8819 H 0 0 0 0 0 0 4.5767 2.1934 -5.5959 H 0 0 0 0 0 0 4.8603 -0.2193 -5.0879 H 0 0 0 0 0 0 4.9345 3.8856 -3.8163 H 0 0 0 0 0 0 5.5021 -0.9461 -2.8181 H 0 0 0 0 0 0 5.5751 3.1815 -1.5397 H 0 0 0 0 0 0 8.5283 -2.3428 -0.1753 H 0 0 0 0 0 0 8.2844 1.8379 -1.2228 H 0 0 0 0 0 0 10.9861 -2.2106 -0.2368 H 0 0 0 0 0 0 10.7132 1.9709 -1.2719 H 0 0 0 0 0 0 5.7516 -0.8756 1.7198 H 0 0 0 0 0 0 4.0506 -0.5422 2.0675 H 0 0 0 0 0 0 4.2848 -0.6802 -0.2997 H 0 0 0 0 0 0 3.9405 1.0007 0.0991 H 0 0 0 0 0 0 4.5578 1.7454 2.3814 H 0 0 0 0 0 0 6.4380 1.4839 -0.0579 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 301.527740 > 1 > 0.040112 > 6 > 6.627960 > 17 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3948 0.9241 3.0569 C 0 0 0 0 0 0 13.3595 -1.0228 -0.2423 F 0 0 0 0 0 0 13.1077 -0.4659 -2.3311 F 0 0 0 0 0 0 13.2721 1.0748 -0.8028 F 0 0 0 0 0 0 4.8713 2.0217 -4.3671 C 0 0 0 0 0 0 4.9826 0.6664 -4.0636 C 0 0 0 0 0 0 5.1924 2.9784 -3.4062 C 0 0 0 0 0 0 5.4181 0.2661 -2.7990 C 0 0 0 0 0 0 5.6280 2.5805 -2.1408 C 0 0 0 0 0 0 9.1526 -1.3544 -0.4033 C 0 0 0 0 0 0 9.0519 0.9657 -1.0336 C 0 0 0 0 0 0 10.5450 -1.3385 -0.5299 C 0 0 0 0 0 0 10.4470 0.9852 -1.1617 C 0 0 0 0 0 0 5.3868 0.1581 1.8842 C 0 0 0 0 0 0 4.9835 0.4611 0.4356 C 0 0 0 0 0 0 4.2471 -0.2196 2.7358 N 0 0 0 0 0 0 7.0508 -0.3630 -0.4893 O 0 0 0 0 0 0 8.3990 -0.2024 -0.6441 C 0 0 0 0 0 0 5.7536 1.2185 -1.8234 C 0 0 0 0 0 0 11.2110 -0.1627 -0.9018 C 0 0 0 0 0 0 6.2124 0.8045 -0.4319 C 0 0 0 0 0 0 12.7132 -0.1439 -1.0645 C 0 0 0 0 0 0 2.6202 0.6066 3.7623 H 0 0 0 0 0 0 3.9643 1.7320 3.5274 H 0 0 0 0 0 0 2.8830 1.3096 2.1708 H 0 0 0 0 0 0 4.5314 2.3329 -5.3531 H 0 0 0 0 0 0 4.7287 -0.0814 -4.8126 H 0 0 0 0 0 0 5.1019 4.0372 -3.6418 H 0 0 0 0 0 0 5.4953 -0.7979 -2.5784 H 0 0 0 0 0 0 5.8693 3.3442 -1.4023 H 0 0 0 0 0 0 8.6551 -2.2781 -0.1116 H 0 0 0 0 0 0 8.5130 1.8802 -1.2628 H 0 0 0 0 0 0 11.1069 -2.2518 -0.3361 H 0 0 0 0 0 0 10.9364 1.9086 -1.4720 H 0 0 0 0 0 0 5.9254 1.0072 2.3225 H 0 0 0 0 0 0 6.0833 -0.6883 1.8895 H 0 0 0 0 0 0 4.4672 -0.4160 0.0224 H 0 0 0 0 0 0 4.2770 1.2992 0.4066 H 0 0 0 0 0 0 4.6285 -0.5745 3.6230 H 0 0 0 0 0 0 6.7420 1.6312 0.0599 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 301.988281 > 1 > 0.025736 > 4 > 7.088501 > 18 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4115 1.1111 3.0532 C 0 0 0 0 0 0 13.3386 0.2860 0.0814 F 0 0 0 0 0 0 13.2579 -1.3417 -1.3610 F 0 0 0 0 0 0 13.1539 0.7187 -2.0434 F 0 0 0 0 0 0 4.8462 1.8214 -4.4257 C 0 0 0 0 0 0 5.1676 2.8294 -3.5189 C 0 0 0 0 0 0 4.9656 0.4847 -4.0510 C 0 0 0 0 0 0 5.6116 2.5016 -2.2364 C 0 0 0 0 0 0 5.4095 0.1544 -2.7692 C 0 0 0 0 0 0 9.0481 0.9659 -1.0671 C 0 0 0 0 0 0 9.1644 -1.3210 -0.3279 C 0 0 0 0 0 0 10.4415 0.9832 -1.2131 C 0 0 0 0 0 0 10.5552 -1.3073 -0.4721 C 0 0 0 0 0 0 5.4025 0.2950 1.9128 C 0 0 0 0 0 0 4.9905 0.5183 0.4522 C 0 0 0 0 0 0 4.2690 -0.0433 2.7890 N 0 0 0 0 0 0 7.0581 -0.3425 -0.4377 O 0 0 0 0 0 0 8.4036 -0.1850 -0.6170 C 0 0 0 0 0 0 5.7454 1.1590 -1.8476 C 0 0 0 0 0 0 11.2110 -0.1540 -0.9239 C 0 0 0 0 0 0 6.2133 0.8218 -0.4385 C 0 0 0 0 0 0 12.7154 -0.1241 -1.0619 C 0 0 0 0 0 0 2.6421 0.8272 3.7783 H 0 0 0 0 0 0 3.9785 1.9460 3.4771 H 0 0 0 0 0 0 2.8932 1.4460 2.1504 H 0 0 0 0 0 0 4.4997 2.0780 -5.4250 H 0 0 0 0 0 0 5.0707 3.8737 -3.8101 H 0 0 0 0 0 0 4.7115 -0.3031 -4.7577 H 0 0 0 0 0 0 5.8530 3.3047 -1.5410 H 0 0 0 0 0 0 5.4930 -0.8959 -2.4927 H 0 0 0 0 0 0 8.5041 1.8690 -1.3275 H 0 0 0 0 0 0 8.6744 -2.2295 0.0190 H 0 0 0 0 0 0 10.9249 1.8957 -1.5628 H 0 0 0 0 0 0 11.1235 -2.2053 -0.2313 H 0 0 0 0 0 0 5.9382 1.1691 2.3027 H 0 0 0 0 0 0 6.1039 -0.5461 1.9595 H 0 0 0 0 0 0 4.4773 -0.3823 0.0888 H 0 0 0 0 0 0 4.2791 1.3499 0.3823 H 0 0 0 0 0 0 4.6566 -0.3484 3.6919 H 0 0 0 0 0 0 6.7405 1.6762 0.0063 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 302.056122 > 1 > 0.006892 > 1 > 7.156342 > 19 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5791 -0.7946 2.7548 C 0 0 0 0 0 0 13.2892 0.9662 -0.9237 F 0 0 0 0 0 0 13.3055 -1.0801 -0.1930 F 0 0 0 0 0 0 13.0370 -0.6869 -2.3165 F 0 0 0 0 0 0 4.8659 1.9666 -4.4216 C 0 0 0 0 0 0 5.2318 2.9831 -3.5416 C 0 0 0 0 0 0 4.9407 0.6356 -4.0165 C 0 0 0 0 0 0 5.6756 2.6694 -2.2555 C 0 0 0 0 0 0 5.3843 0.3193 -2.7310 C 0 0 0 0 0 0 9.0645 1.0084 -1.0806 C 0 0 0 0 0 0 9.0866 -1.2545 -0.2623 C 0 0 0 0 0 0 10.4567 0.9611 -1.2310 C 0 0 0 0 0 0 10.4760 -1.3051 -0.4108 C 0 0 0 0 0 0 5.4279 0.5680 1.9463 C 0 0 0 0 0 0 5.0082 0.7845 0.4864 C 0 0 0 0 0 0 4.2964 0.4709 2.8803 N 0 0 0 0 0 0 7.0238 -0.1897 -0.3981 O 0 0 0 0 0 0 8.3741 -0.0967 -0.5860 C 0 0 0 0 0 0 5.7647 1.3323 -1.8362 C 0 0 0 0 0 0 11.1802 -0.1914 -0.8887 C 0 0 0 0 0 0 6.2332 1.0119 -0.4236 C 0 0 0 0 0 0 12.6787 -0.2464 -1.0751 C 0 0 0 0 0 0 2.7988 -0.8419 3.5209 H 0 0 0 0 0 0 3.0919 -0.8964 1.7809 H 0 0 0 0 0 0 4.2474 -1.6467 2.9150 H 0 0 0 0 0 0 4.5197 2.2123 -5.4237 H 0 0 0 0 0 0 5.1700 4.0232 -3.8565 H 0 0 0 0 0 0 4.6518 -0.1588 -4.7022 H 0 0 0 0 0 0 5.9522 3.4792 -1.5812 H 0 0 0 0 0 0 5.4325 -0.7267 -2.4307 H 0 0 0 0 0 0 8.5572 1.9218 -1.3764 H 0 0 0 0 0 0 8.5592 -2.1305 0.1122 H 0 0 0 0 0 0 10.9758 1.8356 -1.6240 H 0 0 0 0 0 0 11.0055 -2.2212 -0.1508 H 0 0 0 0 0 0 6.0346 1.4231 2.2673 H 0 0 0 0 0 0 6.0695 -0.3156 2.0456 H 0 0 0 0 0 0 4.4507 -0.0927 0.1348 H 0 0 0 0 0 0 4.3333 1.6479 0.4223 H 0 0 0 0 0 0 3.6397 1.2375 2.6890 H 0 0 0 0 0 0 6.8031 1.8532 -0.0077 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 302.983734 > 1 > 0.007157 > 5 > 8.083954 > 20 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6068 -0.6119 2.8466 C 0 0 0 0 0 0 13.1365 0.5113 -2.1231 F 0 0 0 0 0 0 13.3388 0.2528 0.0282 F 0 0 0 0 0 0 13.1710 -1.4865 -1.2691 F 0 0 0 0 0 0 4.8386 1.7555 -4.4785 C 0 0 0 0 0 0 4.9224 0.4494 -4.0006 C 0 0 0 0 0 0 5.2044 2.8210 -3.6585 C 0 0 0 0 0 0 5.3749 0.2071 -2.7022 C 0 0 0 0 0 0 5.6571 2.5813 -2.3596 C 0 0 0 0 0 0 9.0989 -1.2134 -0.1885 C 0 0 0 0 0 0 9.0600 1.0057 -1.1185 C 0 0 0 0 0 0 10.4866 -1.2680 -0.3513 C 0 0 0 0 0 0 10.4504 0.9543 -1.2834 C 0 0 0 0 0 0 5.4433 0.7140 1.9535 C 0 0 0 0 0 0 5.0145 0.8471 0.4862 C 0 0 0 0 0 0 4.3174 0.6625 2.8978 N 0 0 0 0 0 0 7.0310 -0.1633 -0.3542 O 0 0 0 0 0 0 8.3785 -0.0760 -0.5634 C 0 0 0 0 0 0 5.7552 1.2699 -1.8673 C 0 0 0 0 0 0 11.1795 -0.1844 -0.9082 C 0 0 0 0 0 0 6.2332 1.0306 -0.4419 C 0 0 0 0 0 0 12.6815 -0.2271 -1.0678 C 0 0 0 0 0 0 2.8309 -0.6210 3.6185 H 0 0 0 0 0 0 3.1149 -0.7701 1.8826 H 0 0 0 0 0 0 4.2808 -1.4502 3.0498 H 0 0 0 0 0 0 4.4854 1.9435 -5.4906 H 0 0 0 0 0 0 4.6336 -0.3831 -4.6395 H 0 0 0 0 0 0 5.1355 3.8417 -4.0303 H 0 0 0 0 0 0 5.4300 -0.8204 -2.3447 H 0 0 0 0 0 0 5.9334 3.4285 -1.7330 H 0 0 0 0 0 0 8.5794 -2.0687 0.2409 H 0 0 0 0 0 0 8.5474 1.9045 -1.4479 H 0 0 0 0 0 0 11.0233 -2.1645 -0.0422 H 0 0 0 0 0 0 10.9634 1.8136 -1.7159 H 0 0 0 0 0 0 6.0466 1.5890 2.2233 H 0 0 0 0 0 0 6.0905 -0.1591 2.0978 H 0 0 0 0 0 0 4.4602 -0.0512 0.1868 H 0 0 0 0 0 0 4.3342 1.7020 0.3783 H 0 0 0 0 0 0 3.6552 1.4137 2.6681 H 0 0 0 0 0 0 6.8005 1.8966 -0.0761 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.046295 > 1 > 0.035169 > 3 > 8.146515 > 21 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6212 0.4752 3.3386 C 0 0 0 0 0 0 13.1879 -0.2285 -2.5218 F 0 0 0 0 0 0 13.3812 1.1157 -0.8212 F 0 0 0 0 0 0 13.5509 -1.0311 -0.5317 F 0 0 0 0 0 0 4.8445 1.9745 -4.0608 C 0 0 0 0 0 0 5.3032 2.8824 -3.1087 C 0 0 0 0 0 0 4.8683 0.6086 -3.7874 C 0 0 0 0 0 0 5.7867 2.4253 -1.8812 C 0 0 0 0 0 0 5.3515 0.1491 -2.5608 C 0 0 0 0 0 0 9.3514 -1.4756 -0.5526 C 0 0 0 0 0 0 9.1590 0.8991 -0.8843 C 0 0 0 0 0 0 10.7357 -1.3996 -0.7354 C 0 0 0 0 0 0 10.5459 0.9793 -1.0684 C 0 0 0 0 0 0 4.2257 1.1784 1.0850 C 0 0 0 0 0 0 5.1897 0.0646 0.6623 C 0 0 0 0 0 0 3.1510 0.7213 1.9788 N 0 0 0 0 0 0 7.2222 -0.5535 -0.4246 O 0 0 0 0 0 0 8.5556 -0.3283 -0.6173 C 0 0 0 0 0 0 5.8196 1.0516 -1.5921 C 0 0 0 0 0 0 11.3519 -0.1663 -0.9865 C 0 0 0 0 0 0 6.3335 0.5682 -0.2449 C 0 0 0 0 0 0 12.8438 -0.0787 -1.2092 C 0 0 0 0 0 0 2.7680 0.2083 3.9701 H 0 0 0 0 0 0 4.3366 -0.3507 3.3846 H 0 0 0 0 0 0 4.0782 1.3724 3.7682 H 0 0 0 0 0 0 4.4677 2.3320 -5.0172 H 0 0 0 0 0 0 5.2835 3.9497 -3.3216 H 0 0 0 0 0 0 4.5100 -0.1013 -4.5305 H 0 0 0 0 0 0 6.1367 3.1531 -1.1500 H 0 0 0 0 0 0 5.3631 -0.9224 -2.3646 H 0 0 0 0 0 0 8.8935 -2.4440 -0.3564 H 0 0 0 0 0 0 8.5879 1.8181 -0.9719 H 0 0 0 0 0 0 11.3302 -2.3111 -0.6803 H 0 0 0 0 0 0 10.9954 1.9495 -1.2809 H 0 0 0 0 0 0 3.7354 1.5886 0.1955 H 0 0 0 0 0 0 4.7719 2.0100 1.5464 H 0 0 0 0 0 0 5.6449 -0.3961 1.5483 H 0 0 0 0 0 0 4.6372 -0.7436 0.1644 H 0 0 0 0 0 0 2.7563 -0.1508 1.6059 H 0 0 0 0 0 0 6.8467 1.3726 0.2974 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.223022 > 1 > 0.009687 > 2 > 8.323242 > 22 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6334 0.6813 3.3552 C 0 0 0 0 0 0 13.5144 0.2221 -0.0603 F 0 0 0 0 0 0 13.3995 -1.2143 -1.6911 F 0 0 0 0 0 0 13.2118 0.9112 -2.1023 F 0 0 0 0 0 0 4.8272 1.7799 -4.1185 C 0 0 0 0 0 0 5.2826 2.7419 -3.2194 C 0 0 0 0 0 0 4.8606 0.4314 -3.7703 C 0 0 0 0 0 0 5.7726 2.3563 -1.9701 C 0 0 0 0 0 0 5.3503 0.0433 -2.5217 C 0 0 0 0 0 0 9.3644 -1.4451 -0.4704 C 0 0 0 0 0 0 9.1558 0.9109 -0.9088 C 0 0 0 0 0 0 10.7454 -1.3721 -0.6775 C 0 0 0 0 0 0 10.5394 0.9879 -1.1174 C 0 0 0 0 0 0 4.2273 1.2636 1.0646 C 0 0 0 0 0 0 5.1982 0.1349 0.7012 C 0 0 0 0 0 0 3.1581 0.8489 1.9853 N 0 0 0 0 0 0 7.2326 -0.5278 -0.3554 O 0 0 0 0 0 0 8.5617 -0.3058 -0.5791 C 0 0 0 0 0 0 5.8153 1.0008 -1.6058 C 0 0 0 0 0 0 11.3497 -0.1526 -1.0111 C 0 0 0 0 0 0 6.3362 0.5958 -0.2357 C 0 0 0 0 0 0 12.8440 -0.0605 -1.2154 C 0 0 0 0 0 0 2.7836 0.4437 4.0029 H 0 0 0 0 0 0 4.3548 -0.1357 3.4446 H 0 0 0 0 0 0 4.0850 1.6040 3.7335 H 0 0 0 0 0 0 4.4453 2.0817 -5.0919 H 0 0 0 0 0 0 5.2554 3.7957 -3.4908 H 0 0 0 0 0 0 4.5048 -0.3207 -4.4720 H 0 0 0 0 0 0 6.1199 3.1255 -1.2814 H 0 0 0 0 0 0 5.3694 -1.0156 -2.2669 H 0 0 0 0 0 0 8.9148 -2.4041 -0.2173 H 0 0 0 0 0 0 8.5804 1.8241 -1.0237 H 0 0 0 0 0 0 11.3463 -2.2757 -0.5785 H 0 0 0 0 0 0 10.9827 1.9513 -1.3705 H 0 0 0 0 0 0 3.7319 1.6207 0.1553 H 0 0 0 0 0 0 4.7687 2.1231 1.4779 H 0 0 0 0 0 0 5.6589 -0.2731 1.6099 H 0 0 0 0 0 0 4.6502 -0.7034 0.2501 H 0 0 0 0 0 0 2.7688 -0.0452 1.6622 H 0 0 0 0 0 0 6.8450 1.4321 0.2604 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.239563 > 1 > 0.013147 > 6 > 8.339783 > 23 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.4277 1.9310 2.8799 C 0 0 0 0 0 0 13.4011 0.8063 0.3438 F 0 0 0 0 0 0 13.3215 -1.3674 0.2707 F 0 0 0 0 0 0 13.7546 -0.2297 -1.5333 F 0 0 0 0 0 0 3.3283 1.7471 -3.7002 C 0 0 0 0 0 0 3.6997 0.4076 -3.6086 C 0 0 0 0 0 0 3.9564 2.6990 -2.8998 C 0 0 0 0 0 0 4.6989 0.0184 -2.7143 C 0 0 0 0 0 0 4.9562 2.3123 -2.0047 C 0 0 0 0 0 0 9.6090 -0.7163 -2.1707 C 0 0 0 0 0 0 9.2125 0.4121 -0.0832 C 0 0 0 0 0 0 10.9814 -0.7489 -1.9041 C 0 0 0 0 0 0 10.5872 0.3809 0.1873 C 0 0 0 0 0 0 4.8283 0.3255 1.1322 C 0 0 0 0 0 0 5.8632 -0.3397 0.2183 C 0 0 0 0 0 0 5.4113 1.4117 1.9302 N 0 0 0 0 0 0 7.4083 -0.1760 -1.6574 O 0 0 0 0 0 0 8.7170 -0.1305 -1.2679 C 0 0 0 0 0 0 5.3398 0.9655 -1.8978 C 0 0 0 0 0 0 11.4889 -0.1905 -0.7233 C 0 0 0 0 0 0 6.4217 0.5558 -0.9044 C 0 0 0 0 0 0 12.9676 -0.2423 -0.4168 C 0 0 0 0 0 0 4.8756 2.7470 3.4553 H 0 0 0 0 0 0 3.5441 2.3244 2.3668 H 0 0 0 0 0 0 4.1179 1.1576 3.5900 H 0 0 0 0 0 0 2.5495 2.0500 -4.3975 H 0 0 0 0 0 0 3.2116 -0.3364 -4.2354 H 0 0 0 0 0 0 3.6674 3.7459 -2.9722 H 0 0 0 0 0 0 4.9788 -1.0330 -2.6607 H 0 0 0 0 0 0 5.4321 3.0746 -1.3890 H 0 0 0 0 0 0 9.2365 -1.1534 -3.0960 H 0 0 0 0 0 0 8.5646 0.8587 0.6660 H 0 0 0 0 0 0 11.6523 -1.2135 -2.6263 H 0 0 0 0 0 0 10.9516 0.8072 1.1223 H 0 0 0 0 0 0 4.4435 -0.4482 1.8085 H 0 0 0 0 0 0 3.9778 0.6930 0.5470 H 0 0 0 0 0 0 6.6895 -0.7199 0.8327 H 0 0 0 0 0 0 5.4132 -1.2413 -0.2188 H 0 0 0 0 0 0 5.6697 2.1826 1.3049 H 0 0 0 0 0 0 6.8638 1.4733 -0.5001 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.552551 > 1 > 0.017379 > 3 > 8.652771 > 24 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.3690 0.5823 3.3708 C 0 0 0 0 0 0 13.4531 0.8303 0.1318 F 0 0 0 0 0 0 13.2144 -1.2993 0.5116 F 0 0 0 0 0 0 13.6881 -0.5943 -1.4921 F 0 0 0 0 0 0 3.4170 1.7136 -3.9643 C 0 0 0 0 0 0 4.1409 2.7492 -3.3772 C 0 0 0 0 0 0 3.6701 0.3937 -3.5975 C 0 0 0 0 0 0 5.1183 2.4664 -2.4206 C 0 0 0 0 0 0 4.6467 0.1084 -2.6412 C 0 0 0 0 0 0 9.2377 0.6720 -0.1716 C 0 0 0 0 0 0 9.5054 -0.8832 -1.9876 C 0 0 0 0 0 0 10.6124 0.5929 0.0897 C 0 0 0 0 0 0 10.8773 -0.9642 -1.7300 C 0 0 0 0 0 0 4.9568 1.2320 1.0589 C 0 0 0 0 0 0 5.8436 0.2389 0.2992 C 0 0 0 0 0 0 4.3846 0.6855 2.2980 N 0 0 0 0 0 0 7.3613 -0.0873 -1.5800 O 0 0 0 0 0 0 8.6781 -0.0612 -1.2171 C 0 0 0 0 0 0 5.3829 1.1415 -2.0373 C 0 0 0 0 0 0 11.4500 -0.2175 -0.6916 C 0 0 0 0 0 0 6.4449 0.8491 -0.9841 C 0 0 0 0 0 0 12.9278 -0.3168 -0.3917 C 0 0 0 0 0 0 4.8704 0.2405 4.2833 H 0 0 0 0 0 0 6.1594 -0.1369 3.1380 H 0 0 0 0 0 0 5.8202 1.5554 3.5895 H 0 0 0 0 0 0 2.6558 1.9354 -4.7098 H 0 0 0 0 0 0 3.9444 3.7805 -3.6647 H 0 0 0 0 0 0 3.1073 -0.4163 -4.0577 H 0 0 0 0 0 0 5.6710 3.2930 -1.9754 H 0 0 0 0 0 0 4.8342 -0.9304 -2.3720 H 0 0 0 0 0 0 8.6423 1.3096 0.4751 H 0 0 0 0 0 0 9.0817 -1.4698 -2.8016 H 0 0 0 0 0 0 11.0277 1.1717 0.9151 H 0 0 0 0 0 0 11.4966 -1.6147 -2.3469 H 0 0 0 0 0 0 4.1109 1.5195 0.4249 H 0 0 0 0 0 0 5.5074 2.1560 1.2736 H 0 0 0 0 0 0 6.6622 -0.0997 0.9442 H 0 0 0 0 0 0 5.2743 -0.6691 0.0604 H 0 0 0 0 0 0 4.0094 -0.2515 2.1068 H 0 0 0 0 0 0 6.9557 1.7929 -0.7584 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.634338 > 1 > 0.025941 > 4 > 8.734558 > 25 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.4060 0.8372 3.3684 C 0 0 0 0 0 0 13.6374 0.6069 -1.1243 F 0 0 0 0 0 0 13.2543 -0.0269 0.9221 F 0 0 0 0 0 0 13.4854 -1.5112 -0.6480 F 0 0 0 0 0 0 3.3884 1.5399 -3.9978 C 0 0 0 0 0 0 3.6523 0.2428 -3.5635 C 0 0 0 0 0 0 4.1116 2.6092 -3.4737 C 0 0 0 0 0 0 4.6391 0.0141 -2.6025 C 0 0 0 0 0 0 5.0992 2.3831 -2.5125 C 0 0 0 0 0 0 9.4970 -0.9513 -1.9123 C 0 0 0 0 0 0 9.2447 0.7181 -0.1984 C 0 0 0 0 0 0 10.8686 -1.0271 -1.6513 C 0 0 0 0 0 0 10.6190 0.6443 0.0662 C 0 0 0 0 0 0 4.9726 1.3485 1.0258 C 0 0 0 0 0 0 5.8568 0.3155 0.3182 C 0 0 0 0 0 0 4.4125 0.8735 2.2995 N 0 0 0 0 0 0 7.3597 -0.1158 -1.5526 O 0 0 0 0 0 0 8.6770 -0.0774 -1.1927 C 0 0 0 0 0 0 5.3748 1.0819 -2.0616 C 0 0 0 0 0 0 11.4460 -0.2331 -0.6514 C 0 0 0 0 0 0 6.4468 0.8517 -1.0029 C 0 0 0 0 0 0 12.9311 -0.2921 -0.3784 C 0 0 0 0 0 0 4.9160 0.5477 4.3034 H 0 0 0 0 0 0 6.1975 0.1086 3.1716 H 0 0 0 0 0 0 5.8548 1.8231 3.5259 H 0 0 0 0 0 0 2.6192 1.7175 -4.7470 H 0 0 0 0 0 0 3.0899 -0.5936 -3.9745 H 0 0 0 0 0 0 3.9066 3.6227 -3.8140 H 0 0 0 0 0 0 4.8347 -1.0077 -2.2796 H 0 0 0 0 0 0 5.6509 3.2352 -2.1171 H 0 0 0 0 0 0 9.0684 -1.5807 -2.6909 H 0 0 0 0 0 0 8.6568 1.4051 0.4030 H 0 0 0 0 0 0 11.4835 -1.7126 -2.2339 H 0 0 0 0 0 0 11.0421 1.2789 0.8454 H 0 0 0 0 0 0 4.1204 1.5956 0.3833 H 0 0 0 0 0 0 5.5215 2.2852 1.1814 H 0 0 0 0 0 0 6.6811 0.0169 0.9755 H 0 0 0 0 0 0 5.2885 -0.6062 0.1365 H 0 0 0 0 0 0 4.0397 -0.0744 2.1667 H 0 0 0 0 0 0 6.9581 1.8075 -0.8367 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.690399 > 1 > 0.007920 > 4 > 8.790619 > 26 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3295 2.0204 2.6363 C 0 0 0 0 0 0 13.2701 1.2223 -0.5558 F 0 0 0 0 0 0 13.5691 -0.9285 -0.6353 F 0 0 0 0 0 0 13.1756 0.1821 -2.4651 F 0 0 0 0 0 0 4.7874 2.0943 -3.8398 C 0 0 0 0 0 0 4.8956 0.7062 -3.7921 C 0 0 0 0 0 0 5.1568 2.8589 -2.7352 C 0 0 0 0 0 0 5.3739 0.0812 -2.6389 C 0 0 0 0 0 0 5.6352 2.2361 -1.5807 C 0 0 0 0 0 0 9.4053 -1.6103 -0.8157 C 0 0 0 0 0 0 9.0701 0.7703 -0.7364 C 0 0 0 0 0 0 10.7838 -1.4222 -0.9556 C 0 0 0 0 0 0 10.4511 0.9629 -0.8768 C 0 0 0 0 0 0 3.9946 0.3521 1.0338 C 0 0 0 0 0 0 5.1198 -0.5462 0.5090 C 0 0 0 0 0 0 4.4544 1.2610 2.0917 N 0 0 0 0 0 0 7.2221 -0.8525 -0.5726 O 0 0 0 0 0 0 8.5407 -0.5182 -0.6977 C 0 0 0 0 0 0 5.7524 0.8383 -1.5181 C 0 0 0 0 0 0 11.3252 -0.1298 -0.9782 C 0 0 0 0 0 0 6.2569 0.1707 -0.2472 C 0 0 0 0 0 0 12.8109 0.0829 -1.1533 C 0 0 0 0 0 0 3.6931 2.6986 3.4144 H 0 0 0 0 0 0 2.8413 2.6232 1.8636 H 0 0 0 0 0 0 2.5905 1.3563 3.0960 H 0 0 0 0 0 0 4.4145 2.5810 -4.7389 H 0 0 0 0 0 0 4.6073 0.1080 -4.6544 H 0 0 0 0 0 0 5.0714 3.9434 -2.7719 H 0 0 0 0 0 0 5.4522 -1.0051 -2.6201 H 0 0 0 0 0 0 5.9152 2.8537 -0.7284 H 0 0 0 0 0 0 9.0061 -2.6234 -0.7983 H 0 0 0 0 0 0 8.4446 1.6552 -0.6736 H 0 0 0 0 0 0 11.4327 -2.2928 -1.0469 H 0 0 0 0 0 0 10.8419 1.9802 -0.9094 H 0 0 0 0 0 0 3.2165 -0.3043 1.4434 H 0 0 0 0 0 0 3.5383 0.9163 0.2128 H 0 0 0 0 0 0 5.5548 -1.1078 1.3478 H 0 0 0 0 0 0 4.6762 -1.3150 -0.1389 H 0 0 0 0 0 0 5.1144 1.9351 1.6891 H 0 0 0 0 0 0 6.7073 0.9007 0.4355 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.768677 > 1 > 0.015676 > 3 > 8.868896 > 27 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3145 1.8475 2.6937 C 0 0 0 0 0 0 13.4324 -0.8827 -1.9090 F 0 0 0 0 0 0 13.1445 1.2626 -1.7176 F 0 0 0 0 0 0 13.4408 0.0432 0.0605 F 0 0 0 0 0 0 4.8183 2.2726 -3.7576 C 0 0 0 0 0 0 5.1856 2.9721 -2.6100 C 0 0 0 0 0 0 4.9170 0.8832 -3.7864 C 0 0 0 0 0 0 5.6522 2.2829 -1.4889 C 0 0 0 0 0 0 5.3835 0.1919 -2.6668 C 0 0 0 0 0 0 9.3909 -1.6216 -0.9356 C 0 0 0 0 0 0 9.0704 0.7516 -0.7101 C 0 0 0 0 0 0 10.7702 -1.4335 -1.0676 C 0 0 0 0 0 0 10.4522 0.9442 -0.8424 C 0 0 0 0 0 0 3.9811 0.2666 1.0055 C 0 0 0 0 0 0 5.1046 -0.6083 0.4391 C 0 0 0 0 0 0 4.4388 1.1125 2.1152 N 0 0 0 0 0 0 7.2127 -0.8673 -0.6434 O 0 0 0 0 0 0 8.5329 -0.5333 -0.7517 C 0 0 0 0 0 0 5.7596 0.8829 -1.5033 C 0 0 0 0 0 0 11.3177 -0.1441 -1.0295 C 0 0 0 0 0 0 6.2513 0.1423 -0.2684 C 0 0 0 0 0 0 12.8091 0.0664 -1.1495 C 0 0 0 0 0 0 3.6767 2.4792 3.5106 H 0 0 0 0 0 0 2.8353 2.4953 1.9524 H 0 0 0 0 0 0 2.5686 1.1636 3.1109 H 0 0 0 0 0 0 4.4546 2.8110 -4.6307 H 0 0 0 0 0 0 5.1077 4.0575 -2.5869 H 0 0 0 0 0 0 4.6304 0.3359 -4.6824 H 0 0 0 0 0 0 5.9307 2.8502 -0.6020 H 0 0 0 0 0 0 5.4545 -0.8943 -2.7078 H 0 0 0 0 0 0 8.9862 -2.6319 -0.9735 H 0 0 0 0 0 0 8.4514 1.6346 -0.5853 H 0 0 0 0 0 0 11.4147 -2.3017 -1.2027 H 0 0 0 0 0 0 10.8504 1.9584 -0.8028 H 0 0 0 0 0 0 3.1962 -0.4066 1.3728 H 0 0 0 0 0 0 3.5339 0.8783 0.2140 H 0 0 0 0 0 0 5.5303 -1.2183 1.2484 H 0 0 0 0 0 0 4.6610 -1.3371 -0.2534 H 0 0 0 0 0 0 5.1055 1.8038 1.7550 H 0 0 0 0 0 0 6.7013 0.8300 0.4571 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 303.787750 > 1 > 0.004860 > 3 > 8.887970 > 28 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.7618 0.9312 3.7883 C 0 0 0 0 0 0 13.1016 -0.9452 -0.2315 F 0 0 0 0 0 0 12.9365 0.2416 -2.0482 F 0 0 0 0 0 0 12.8834 1.2165 -0.1070 F 0 0 0 0 0 0 4.9982 1.7370 -4.6538 C 0 0 0 0 0 0 5.5043 2.6794 -3.7607 C 0 0 0 0 0 0 4.8194 0.4171 -4.2449 C 0 0 0 0 0 0 5.8329 2.3030 -2.4568 C 0 0 0 0 0 0 5.1470 0.0384 -2.9417 C 0 0 0 0 0 0 8.8735 -0.8630 -1.7390 C 0 0 0 0 0 0 8.8157 0.2124 0.4246 C 0 0 0 0 0 0 10.2591 -0.6898 -1.7900 C 0 0 0 0 0 0 10.2018 0.3857 0.3747 C 0 0 0 0 0 0 4.9990 0.0276 1.6909 C 0 0 0 0 0 0 4.7331 0.3085 0.2079 C 0 0 0 0 0 0 5.4987 1.2229 2.3810 N 0 0 0 0 0 0 6.8064 -0.6244 -0.6213 O 0 0 0 0 0 0 8.1541 -0.3903 -0.6440 C 0 0 0 0 0 0 5.6603 0.9766 -2.0311 C 0 0 0 0 0 0 10.9386 -0.0522 -0.7387 C 0 0 0 0 0 0 6.0147 0.5843 -0.6008 C 0 0 0 0 0 0 12.4402 0.1146 -0.7819 C 0 0 0 0 0 0 6.1255 1.8363 4.2844 H 0 0 0 0 0 0 4.8554 0.6023 4.3068 H 0 0 0 0 0 0 6.5354 0.1637 3.8932 H 0 0 0 0 0 0 4.7427 2.0317 -5.6698 H 0 0 0 0 0 0 5.6434 3.7107 -4.0798 H 0 0 0 0 0 0 4.4245 -0.3197 -4.9419 H 0 0 0 0 0 0 6.2257 3.0556 -1.7741 H 0 0 0 0 0 0 5.0030 -0.9982 -2.6397 H 0 0 0 0 0 0 8.3598 -1.3611 -2.5584 H 0 0 0 0 0 0 8.2677 0.5405 1.3049 H 0 0 0 0 0 0 10.8090 -1.0579 -2.6558 H 0 0 0 0 0 0 10.7081 0.8607 1.2148 H 0 0 0 0 0 0 5.7157 -0.7960 1.7889 H 0 0 0 0 0 0 4.0597 -0.2967 2.1555 H 0 0 0 0 0 0 4.2215 -0.5722 -0.2031 H 0 0 0 0 0 0 4.0349 1.1508 0.1128 H 0 0 0 0 0 0 4.7756 1.9514 2.3370 H 0 0 0 0 0 0 6.5594 1.4128 -0.1303 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.072998 > 1 > 0.035178 > 3 > 9.173218 > 29 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.1559 1.1876 2.9336 C 0 0 0 0 0 0 13.6757 -0.3589 -1.3808 F 0 0 0 0 0 0 13.3124 0.8253 0.4046 F 0 0 0 0 0 0 13.1591 -1.3440 0.4899 F 0 0 0 0 0 0 3.2816 1.7406 -3.8270 C 0 0 0 0 0 0 3.6955 0.4134 -3.7362 C 0 0 0 0 0 0 3.8529 2.7051 -2.9997 C 0 0 0 0 0 0 4.6814 0.0494 -2.8169 C 0 0 0 0 0 0 4.8392 2.3435 -2.0796 C 0 0 0 0 0 0 9.1246 0.5397 -0.1069 C 0 0 0 0 0 0 9.5325 -0.7553 -2.0920 C 0 0 0 0 0 0 10.4903 0.4836 0.2028 C 0 0 0 0 0 0 10.8959 -0.8133 -1.7868 C 0 0 0 0 0 0 4.7606 0.4564 1.0841 C 0 0 0 0 0 0 5.7669 -0.2541 0.1723 C 0 0 0 0 0 0 5.3178 1.6055 1.8105 N 0 0 0 0 0 0 7.3403 -0.1080 -1.6809 O 0 0 0 0 0 0 8.6388 -0.0765 -1.2587 C 0 0 0 0 0 0 5.2673 1.0101 -1.9753 C 0 0 0 0 0 0 11.3934 -0.1851 -0.6373 C 0 0 0 0 0 0 6.3365 0.6293 -0.9554 C 0 0 0 0 0 0 12.8616 -0.2624 -0.2881 C 0 0 0 0 0 0 6.5104 2.0757 3.4662 H 0 0 0 0 0 0 5.5957 0.5723 3.6451 H 0 0 0 0 0 0 7.0391 0.6366 2.5999 H 0 0 0 0 0 0 2.5130 2.0236 -4.5436 H 0 0 0 0 0 0 3.2507 -0.3407 -4.3830 H 0 0 0 0 0 0 3.5291 3.7420 -3.0694 H 0 0 0 0 0 0 4.9946 -0.9926 -2.7631 H 0 0 0 0 0 0 5.2684 3.1125 -1.4381 H 0 0 0 0 0 0 8.4765 1.0693 0.5846 H 0 0 0 0 0 0 9.1680 -1.2480 -2.9924 H 0 0 0 0 0 0 10.8466 0.9692 1.1116 H 0 0 0 0 0 0 11.5677 -1.3524 -2.4543 H 0 0 0 0 0 0 4.3311 -0.2649 1.7905 H 0 0 0 0 0 0 3.9194 0.8144 0.4799 H 0 0 0 0 0 0 6.5869 -0.6647 0.7733 H 0 0 0 0 0 0 5.2804 -1.1388 -0.2600 H 0 0 0 0 0 0 4.5298 2.1375 2.2022 H 0 0 0 0 0 0 6.7633 1.5585 -0.5620 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.185181 > 1 > 0.047587 > 4 > 9.285400 > 30 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.7389 0.7006 3.7975 C 0 0 0 0 0 0 13.0276 0.0136 0.4457 F 0 0 0 0 0 0 13.0813 -0.8245 -1.5583 F 0 0 0 0 0 0 12.7847 1.3138 -1.2825 F 0 0 0 0 0 0 5.0327 1.9395 -4.5970 C 0 0 0 0 0 0 4.8395 0.6024 -4.2563 C 0 0 0 0 0 0 5.5422 2.8308 -3.6547 C 0 0 0 0 0 0 5.1560 0.1553 -2.9723 C 0 0 0 0 0 0 5.8598 2.3860 -2.3698 C 0 0 0 0 0 0 8.8062 0.1224 0.4217 C 0 0 0 0 0 0 8.8681 -0.8274 -1.7999 C 0 0 0 0 0 0 10.1938 0.2876 0.3889 C 0 0 0 0 0 0 10.2552 -0.6621 -1.8338 C 0 0 0 0 0 0 4.9812 -0.0891 1.6528 C 0 0 0 0 0 0 4.7265 0.2688 0.1844 C 0 0 0 0 0 0 5.4867 1.0654 2.4053 N 0 0 0 0 0 0 6.7969 -0.6389 -0.6796 O 0 0 0 0 0 0 8.1465 -0.4152 -0.6822 C 0 0 0 0 0 0 5.6726 1.0415 -2.0126 C 0 0 0 0 0 0 10.9355 -0.1064 -0.7376 C 0 0 0 0 0 0 6.0153 0.5740 -0.6022 C 0 0 0 0 0 0 12.4331 0.0935 -0.7816 C 0 0 0 0 0 0 6.1071 1.5763 4.3408 H 0 0 0 0 0 0 4.8266 0.3539 4.2936 H 0 0 0 0 0 0 6.5053 -0.0779 3.8678 H 0 0 0 0 0 0 4.7858 2.2876 -5.5981 H 0 0 0 0 0 0 4.4419 -0.0944 -4.9918 H 0 0 0 0 0 0 5.6926 3.8756 -3.9205 H 0 0 0 0 0 0 5.0009 -0.8938 -2.7238 H 0 0 0 0 0 0 6.2555 3.0994 -1.6479 H 0 0 0 0 0 0 8.2551 0.4089 1.3144 H 0 0 0 0 0 0 8.3545 -1.2686 -2.6514 H 0 0 0 0 0 0 10.6977 0.7197 1.2534 H 0 0 0 0 0 0 10.8058 -0.9742 -2.7210 H 0 0 0 0 0 0 5.6904 -0.9228 1.7129 H 0 0 0 0 0 0 4.0364 -0.4283 2.0951 H 0 0 0 0 0 0 4.2100 -0.5855 -0.2735 H 0 0 0 0 0 0 4.0360 1.1209 0.1282 H 0 0 0 0 0 0 4.7700 1.8015 2.3942 H 0 0 0 0 0 0 6.5642 1.3728 -0.0872 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.186127 > 1 > 0.027958 > 1 > 9.286346 > 31 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.1177 0.9463 2.9503 C 0 0 0 0 0 0 13.4860 -1.3926 -0.8012 F 0 0 0 0 0 0 13.5507 0.7819 -0.7411 F 0 0 0 0 0 0 13.0973 -0.3468 1.0635 F 0 0 0 0 0 0 3.3085 1.9156 -3.7900 C 0 0 0 0 0 0 3.8681 2.8273 -2.8973 C 0 0 0 0 0 0 3.7256 0.5864 -3.7792 C 0 0 0 0 0 0 4.8461 2.4105 -1.9917 C 0 0 0 0 0 0 4.7032 0.1674 -2.8745 C 0 0 0 0 0 0 9.1159 0.4892 -0.0901 C 0 0 0 0 0 0 9.5449 -0.6891 -2.1423 C 0 0 0 0 0 0 10.4766 0.4063 0.2347 C 0 0 0 0 0 0 10.9035 -0.7735 -1.8222 C 0 0 0 0 0 0 4.7413 0.3295 1.0458 C 0 0 0 0 0 0 5.7581 -0.3210 0.1015 C 0 0 0 0 0 0 5.2887 1.4320 1.8480 N 0 0 0 0 0 0 7.3502 -0.0560 -1.7230 O 0 0 0 0 0 0 8.6426 -0.0575 -1.2815 C 0 0 0 0 0 0 5.2773 1.0742 -1.9676 C 0 0 0 0 0 0 11.3853 -0.2320 -0.6230 C 0 0 0 0 0 0 6.3372 0.6321 -0.9628 C 0 0 0 0 0 0 12.8554 -0.2986 -0.2801 C 0 0 0 0 0 0 6.4645 1.8000 3.5411 H 0 0 0 0 0 0 5.5530 0.2860 3.6164 H 0 0 0 0 0 0 7.0057 0.4197 2.5908 H 0 0 0 0 0 0 2.5464 2.2416 -4.4953 H 0 0 0 0 0 0 3.5417 3.8657 -2.9045 H 0 0 0 0 0 0 3.2899 -0.1262 -4.4770 H 0 0 0 0 0 0 5.2662 3.1383 -1.2982 H 0 0 0 0 0 0 5.0190 -0.8751 -2.8835 H 0 0 0 0 0 0 8.4621 0.9865 0.6198 H 0 0 0 0 0 0 9.1915 -1.1207 -3.0777 H 0 0 0 0 0 0 10.8244 0.8449 1.1703 H 0 0 0 0 0 0 11.5835 -1.2669 -2.5162 H 0 0 0 0 0 0 4.3066 -0.4352 1.7015 H 0 0 0 0 0 0 3.9052 0.7232 0.4568 H 0 0 0 0 0 0 6.5727 -0.7675 0.6840 H 0 0 0 0 0 0 5.2777 -1.1775 -0.3904 H 0 0 0 0 0 0 4.4957 1.9366 2.2650 H 0 0 0 0 0 0 6.7579 1.5357 -0.5079 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.202881 > 1 > 0.004284 > 2 > 9.303101 > 32 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.9166 -0.4151 3.1219 C 0 0 0 0 0 0 13.4102 0.8348 -1.3322 F 0 0 0 0 0 0 13.4430 -1.0780 -0.3016 F 0 0 0 0 0 0 13.0022 -0.9987 -2.4314 F 0 0 0 0 0 0 4.7276 1.9342 -4.1384 C 0 0 0 0 0 0 5.0803 0.6384 -3.7679 C 0 0 0 0 0 0 4.9286 2.9892 -3.2515 C 0 0 0 0 0 0 5.6357 0.3959 -2.5097 C 0 0 0 0 0 0 5.4836 2.7489 -1.9930 C 0 0 0 0 0 0 9.2307 -1.1136 -0.0009 C 0 0 0 0 0 0 9.1902 1.0023 -1.1477 C 0 0 0 0 0 0 10.6007 -1.2344 -0.2531 C 0 0 0 0 0 0 10.5627 0.8842 -1.4024 C 0 0 0 0 0 0 4.3963 -0.0070 0.7696 C 0 0 0 0 0 0 5.3555 1.1864 0.8765 C 0 0 0 0 0 0 3.3694 -0.0120 1.8272 N 0 0 0 0 0 0 7.1882 -0.0070 -0.1313 O 0 0 0 0 0 0 8.5207 0.0085 -0.4353 C 0 0 0 0 0 0 5.8478 1.4485 -1.6051 C 0 0 0 0 0 0 11.2864 -0.2294 -0.9494 C 0 0 0 0 0 0 6.4423 1.2203 -0.2215 C 0 0 0 0 0 0 12.7617 -0.3645 -1.2467 C 0 0 0 0 0 0 3.1006 -0.4892 3.8478 H 0 0 0 0 0 0 4.4043 -1.3936 3.0667 H 0 0 0 0 0 0 4.6252 0.3217 3.5100 H 0 0 0 0 0 0 4.2948 2.1217 -5.1192 H 0 0 0 0 0 0 4.9223 -0.1869 -4.4597 H 0 0 0 0 0 0 4.6524 4.0019 -3.5393 H 0 0 0 0 0 0 5.9000 -0.6261 -2.2420 H 0 0 0 0 0 0 5.6315 3.5879 -1.3138 H 0 0 0 0 0 0 8.7174 -1.9051 0.5428 H 0 0 0 0 0 0 8.6774 1.8769 -1.5380 H 0 0 0 0 0 0 11.1298 -2.1200 0.0979 H 0 0 0 0 0 0 11.0656 1.6710 -1.9649 H 0 0 0 0 0 0 4.9403 -0.9588 0.7667 H 0 0 0 0 0 0 3.8613 0.0514 -0.1844 H 0 0 0 0 0 0 4.7825 2.1224 0.8647 H 0 0 0 0 0 0 5.8737 1.1392 1.8423 H 0 0 0 0 0 0 2.6614 -0.7110 1.5653 H 0 0 0 0 0 0 7.0966 2.0665 0.0296 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.412842 > 1 > 0.012038 > 2 > 9.513062 > 33 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.8706 1.0333 3.1585 C 0 0 0 0 0 0 13.1800 1.2262 -0.4658 F 0 0 0 0 0 0 13.4540 -0.9286 -0.4062 F 0 0 0 0 0 0 13.1489 0.0755 -2.3128 F 0 0 0 0 0 0 4.7783 2.0778 -4.0236 C 0 0 0 0 0 0 5.0949 2.8747 -2.9254 C 0 0 0 0 0 0 4.9071 0.6931 -3.9382 C 0 0 0 0 0 0 5.5421 2.2873 -1.7404 C 0 0 0 0 0 0 5.3543 0.1038 -2.7542 C 0 0 0 0 0 0 9.2924 -1.5763 -0.7179 C 0 0 0 0 0 0 8.9854 0.8086 -0.7902 C 0 0 0 0 0 0 10.6777 -1.4111 -0.8122 C 0 0 0 0 0 0 10.3731 0.9781 -0.8850 C 0 0 0 0 0 0 3.9326 0.5591 0.9638 C 0 0 0 0 0 0 4.9984 -0.4033 0.4286 C 0 0 0 0 0 0 4.4357 1.5916 1.8800 N 0 0 0 0 0 0 7.1112 -0.7807 -0.6084 O 0 0 0 0 0 0 8.4386 -0.4699 -0.6974 C 0 0 0 0 0 0 5.6818 0.8939 -1.6403 C 0 0 0 0 0 0 11.2363 -0.1280 -0.8871 C 0 0 0 0 0 0 6.1566 0.2686 -0.3363 C 0 0 0 0 0 0 12.7304 0.0582 -1.0135 C 0 0 0 0 0 0 5.1489 1.8511 3.8309 H 0 0 0 0 0 0 4.0727 0.4600 3.6412 H 0 0 0 0 0 0 5.7540 0.3991 3.0419 H 0 0 0 0 0 0 4.4294 2.5365 -4.9468 H 0 0 0 0 0 0 4.9912 3.9562 -2.9903 H 0 0 0 0 0 0 4.6588 0.0699 -4.7953 H 0 0 0 0 0 0 5.7768 2.9262 -0.8896 H 0 0 0 0 0 0 5.4487 -0.9803 -2.7058 H 0 0 0 0 0 0 8.8796 -2.5823 -0.6588 H 0 0 0 0 0 0 8.3681 1.7016 -0.8065 H 0 0 0 0 0 0 11.3185 -2.2924 -0.8268 H 0 0 0 0 0 0 10.7781 1.9875 -0.9612 H 0 0 0 0 0 0 3.1393 -0.0174 1.4560 H 0 0 0 0 0 0 3.4505 1.0650 0.1197 H 0 0 0 0 0 0 5.4133 -0.9954 1.2549 H 0 0 0 0 0 0 4.5066 -1.1429 -0.2182 H 0 0 0 0 0 0 3.6606 2.2389 2.0740 H 0 0 0 0 0 0 6.6097 1.0179 0.3237 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.458405 > 1 > 0.037824 > 5 > 9.558624 > 34 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.9394 -0.1811 3.2013 C 0 0 0 0 0 0 13.1446 0.2040 -2.4305 F 0 0 0 0 0 0 13.5255 0.2669 -0.2888 F 0 0 0 0 0 0 13.2019 -1.6411 -1.2843 F 0 0 0 0 0 0 4.7015 1.7091 -4.1961 C 0 0 0 0 0 0 4.9002 2.8189 -3.3781 C 0 0 0 0 0 0 5.0649 0.4414 -3.7471 C 0 0 0 0 0 0 5.4635 2.6614 -2.1103 C 0 0 0 0 0 0 5.6287 0.2817 -2.4794 C 0 0 0 0 0 0 9.2472 -1.0516 0.0711 C 0 0 0 0 0 0 9.1841 0.9999 -1.1862 C 0 0 0 0 0 0 10.6137 -1.1830 -0.1944 C 0 0 0 0 0 0 10.5530 0.8710 -1.4544 C 0 0 0 0 0 0 4.4116 0.0728 0.8256 C 0 0 0 0 0 0 5.3606 1.2788 0.8517 C 0 0 0 0 0 0 3.3865 0.1282 1.8835 N 0 0 0 0 0 0 7.1992 0.0404 -0.0894 O 0 0 0 0 0 0 8.5269 0.0429 -0.4144 C 0 0 0 0 0 0 5.8386 1.3903 -1.6438 C 0 0 0 0 0 0 11.2828 -0.2241 -0.9674 C 0 0 0 0 0 0 6.4419 1.2530 -0.2520 C 0 0 0 0 0 0 12.7638 -0.3480 -1.2404 C 0 0 0 0 0 0 3.1251 -0.2151 3.9320 H 0 0 0 0 0 0 4.4377 -1.1559 3.2110 H 0 0 0 0 0 0 4.6404 0.5877 3.5377 H 0 0 0 0 0 0 4.2623 1.8320 -5.1841 H 0 0 0 0 0 0 4.6156 3.8098 -3.7272 H 0 0 0 0 0 0 4.9088 -0.4267 -4.3849 H 0 0 0 0 0 0 5.6094 3.5423 -1.4858 H 0 0 0 0 0 0 5.9012 -0.7198 -2.1497 H 0 0 0 0 0 0 8.7453 -1.8111 0.6685 H 0 0 0 0 0 0 8.6650 1.8550 -1.6101 H 0 0 0 0 0 0 11.1526 -2.0420 0.2047 H 0 0 0 0 0 0 11.0477 1.6335 -2.0564 H 0 0 0 0 0 0 4.9642 -0.8722 0.8840 H 0 0 0 0 0 0 3.8744 0.0636 -0.1289 H 0 0 0 0 0 0 4.7792 2.2073 0.7839 H 0 0 0 0 0 0 5.8836 1.2970 1.8159 H 0 0 0 0 0 0 2.6854 -0.5940 1.6706 H 0 0 0 0 0 0 7.0902 2.1185 -0.0570 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 304.463684 > 1 > 0.009203 > 5 > 9.563904 > 35 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.9830 -0.0936 3.0549 C 0 0 0 0 0 0 13.5795 0.6414 -0.3714 F 0 0 0 0 0 0 13.0343 -1.0027 0.9462 F 0 0 0 0 0 0 13.4401 -1.3792 -1.1586 F 0 0 0 0 0 0 3.1511 1.6975 -3.8622 C 0 0 0 0 0 0 3.7492 0.4557 -3.6606 C 0 0 0 0 0 0 3.6427 2.8202 -3.2008 C 0 0 0 0 0 0 4.8410 0.3347 -2.7976 C 0 0 0 0 0 0 4.7337 2.7014 -2.3374 C 0 0 0 0 0 0 9.2396 -1.0867 -1.4582 C 0 0 0 0 0 0 9.3833 1.1376 -0.5548 C 0 0 0 0 0 0 10.5974 -1.2930 -1.1958 C 0 0 0 0 0 0 10.7446 0.9344 -0.2900 C 0 0 0 0 0 0 5.3084 0.1067 0.7245 C 0 0 0 0 0 0 6.0723 1.3724 0.3110 C 0 0 0 0 0 0 4.8721 0.1362 2.1321 N 0 0 0 0 0 0 7.2954 0.1805 -1.4550 O 0 0 0 0 0 0 8.6233 0.1276 -1.1418 C 0 0 0 0 0 0 5.3512 1.4565 -2.1239 C 0 0 0 0 0 0 11.3700 -0.2788 -0.6147 C 0 0 0 0 0 0 6.5354 1.3637 -1.1626 C 0 0 0 0 0 0 12.8327 -0.5006 -0.3071 C 0 0 0 0 0 0 5.5934 -0.1520 4.0762 H 0 0 0 0 0 0 6.4982 -1.0353 2.8396 H 0 0 0 0 0 0 6.7050 0.7273 3.0336 H 0 0 0 0 0 0 2.3005 1.7900 -4.5348 H 0 0 0 0 0 0 3.3647 -0.4228 -4.1758 H 0 0 0 0 0 0 3.1759 3.7911 -3.3564 H 0 0 0 0 0 0 5.2862 -0.6490 -2.6549 H 0 0 0 0 0 0 5.1014 3.5925 -1.8291 H 0 0 0 0 0 0 8.6591 -1.8875 -1.9143 H 0 0 0 0 0 0 8.9609 2.0998 -0.2812 H 0 0 0 0 0 0 11.0484 -2.2519 -1.4500 H 0 0 0 0 0 0 11.3181 1.7372 0.1741 H 0 0 0 0 0 0 5.8977 -0.7972 0.5312 H 0 0 0 0 0 0 4.4008 0.0251 0.1167 H 0 0 0 0 0 0 5.4517 2.2571 0.5031 H 0 0 0 0 0 0 6.9591 1.4705 0.9462 H 0 0 0 0 0 0 4.2035 -0.6346 2.2634 H 0 0 0 0 0 0 7.1448 2.2522 -1.3700 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 305.172119 > 1 > 0.006730 > 3 > 10.272339 > 36 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.0258 0.1759 3.0992 C 0 0 0 0 0 0 13.3032 0.2975 0.7349 F 0 0 0 0 0 0 13.1650 -1.7538 0.0315 F 0 0 0 0 0 0 13.6154 -0.1521 -1.3714 F 0 0 0 0 0 0 3.1229 1.5131 -3.8912 C 0 0 0 0 0 0 3.7208 0.2859 -3.6139 C 0 0 0 0 0 0 3.6235 2.6760 -3.3110 C 0 0 0 0 0 0 4.8215 0.2197 -2.7562 C 0 0 0 0 0 0 4.7233 2.6120 -2.4530 C 0 0 0 0 0 0 9.3877 1.1573 -0.6142 C 0 0 0 0 0 0 9.2291 -1.1240 -1.3593 C 0 0 0 0 0 0 10.7493 0.9661 -0.3419 C 0 0 0 0 0 0 10.5872 -1.3183 -1.0892 C 0 0 0 0 0 0 5.3268 0.2228 0.7678 C 0 0 0 0 0 0 6.0872 1.4574 0.2637 C 0 0 0 0 0 0 4.9053 0.3457 2.1748 N 0 0 0 0 0 0 7.2903 0.1494 -1.4332 O 0 0 0 0 0 0 8.6195 0.1117 -1.1231 C 0 0 0 0 0 0 5.3408 1.3825 -2.1638 C 0 0 0 0 0 0 11.3635 -0.2748 -0.5681 C 0 0 0 0 0 0 6.5349 1.3506 -1.2108 C 0 0 0 0 0 0 12.8371 -0.4686 -0.2955 C 0 0 0 0 0 0 5.6469 0.1855 4.1261 H 0 0 0 0 0 0 6.5380 -0.7787 2.9411 H 0 0 0 0 0 0 6.7481 0.9926 3.0162 H 0 0 0 0 0 0 2.2654 1.5628 -4.5596 H 0 0 0 0 0 0 3.3294 -0.6238 -4.0656 H 0 0 0 0 0 0 3.1568 3.6356 -3.5258 H 0 0 0 0 0 0 5.2664 -0.7535 -2.5531 H 0 0 0 0 0 0 5.0980 3.5339 -2.0088 H 0 0 0 0 0 0 8.9726 2.1401 -0.4123 H 0 0 0 0 0 0 8.6439 -1.9501 -1.7608 H 0 0 0 0 0 0 11.3314 1.7996 0.0521 H 0 0 0 0 0 0 11.0349 -2.2917 -1.2881 H 0 0 0 0 0 0 5.9134 -0.6927 0.6285 H 0 0 0 0 0 0 4.4128 0.1025 0.1763 H 0 0 0 0 0 0 5.4691 2.3536 0.4033 H 0 0 0 0 0 0 6.9805 1.5962 0.8818 H 0 0 0 0 0 0 4.2376 -0.4138 2.3638 H 0 0 0 0 0 0 7.1433 2.2223 -1.4826 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 305.186737 > 1 > 0.035079 > 2 > 10.286957 > 37 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5258 0.6423 2.0236 C 0 0 0 0 0 0 13.4587 0.8775 -1.4345 F 0 0 0 0 0 0 13.5497 -1.0934 -0.5240 F 0 0 0 0 0 0 13.0297 -0.8914 -2.6276 F 0 0 0 0 0 0 4.6877 1.9827 -3.8970 C 0 0 0 0 0 0 5.0727 0.6764 -3.6037 C 0 0 0 0 0 0 4.8977 2.9949 -2.9634 C 0 0 0 0 0 0 5.6692 0.3805 -2.3761 C 0 0 0 0 0 0 5.4939 2.7012 -1.7356 C 0 0 0 0 0 0 9.3521 -1.2004 -0.0731 C 0 0 0 0 0 0 9.2468 0.9797 -1.0876 C 0 0 0 0 0 0 10.7130 -1.2884 -0.3816 C 0 0 0 0 0 0 10.6101 0.8946 -1.3985 C 0 0 0 0 0 0 4.5123 -0.2017 0.8940 C 0 0 0 0 0 0 5.4625 0.9953 1.0456 C 0 0 0 0 0 0 3.5848 -0.3626 2.0262 N 0 0 0 0 0 0 7.2942 -0.1148 -0.0617 O 0 0 0 0 0 0 8.6142 -0.0636 -0.4132 C 0 0 0 0 0 0 5.8907 1.3895 -1.4255 C 0 0 0 0 0 0 11.3619 -0.2349 -1.0404 C 0 0 0 0 0 0 6.5259 1.1012 -0.0712 C 0 0 0 0 0 0 12.8265 -0.3330 -1.3986 C 0 0 0 0 0 0 1.8289 0.4307 2.8406 H 0 0 0 0 0 0 2.9163 1.6525 2.1765 H 0 0 0 0 0 0 1.9545 0.6139 1.0903 H 0 0 0 0 0 0 4.2229 2.2119 -4.8539 H 0 0 0 0 0 0 4.9077 -0.1155 -4.3320 H 0 0 0 0 0 0 4.5964 4.0158 -3.1910 H 0 0 0 0 0 0 5.9575 -0.6490 -2.1685 H 0 0 0 0 0 0 5.6481 3.5074 -1.0189 H 0 0 0 0 0 0 8.8676 -2.0296 0.4402 H 0 0 0 0 0 0 8.7114 1.8702 -1.4049 H 0 0 0 0 0 0 11.2640 -2.1866 -0.1042 H 0 0 0 0 0 0 11.0836 1.7203 -1.9301 H 0 0 0 0 0 0 5.1007 -1.1243 0.8352 H 0 0 0 0 0 0 3.9415 -0.1406 -0.0391 H 0 0 0 0 0 0 4.8918 1.9302 1.0921 H 0 0 0 0 0 0 5.9903 0.8926 2.0035 H 0 0 0 0 0 0 4.1128 -0.2788 2.9034 H 0 0 0 0 0 0 7.1722 1.9446 0.2084 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 305.526367 > 1 > 0.036392 > 3 > 10.626587 > 38 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5457 0.7892 2.0510 C 0 0 0 0 0 0 13.1570 0.2968 -2.5652 F 0 0 0 0 0 0 13.6181 0.2519 -0.4388 F 0 0 0 0 0 0 13.2762 -1.6051 -1.5209 F 0 0 0 0 0 0 4.6585 1.7618 -3.9614 C 0 0 0 0 0 0 5.0506 0.4794 -3.5839 C 0 0 0 0 0 0 4.8705 2.8350 -3.0991 C 0 0 0 0 0 0 5.6564 0.2685 -2.3434 C 0 0 0 0 0 0 5.4760 2.6262 -1.8585 C 0 0 0 0 0 0 9.3699 -1.1347 0.0103 C 0 0 0 0 0 0 9.2387 0.9790 -1.1335 C 0 0 0 0 0 0 10.7266 -1.2358 -0.3126 C 0 0 0 0 0 0 10.5977 0.8807 -1.4590 C 0 0 0 0 0 0 4.5331 -0.1096 0.9662 C 0 0 0 0 0 0 5.4723 1.1039 1.0304 C 0 0 0 0 0 0 3.6148 -0.2031 2.1133 N 0 0 0 0 0 0 7.3063 -0.0609 -0.0155 O 0 0 0 0 0 0 8.6206 -0.0252 -0.3897 C 0 0 0 0 0 0 5.8804 1.3398 -1.4641 C 0 0 0 0 0 0 11.3564 -0.2297 -1.0582 C 0 0 0 0 0 0 6.5271 1.1453 -0.0986 C 0 0 0 0 0 0 12.8271 -0.3214 -1.3925 C 0 0 0 0 0 0 1.8564 0.6262 2.8854 H 0 0 0 0 0 0 2.9270 1.8110 2.1330 H 0 0 0 0 0 0 1.9686 0.6927 1.1259 H 0 0 0 0 0 0 4.1865 1.9247 -4.9283 H 0 0 0 0 0 0 4.8839 -0.3601 -4.2564 H 0 0 0 0 0 0 4.5636 3.8372 -3.3924 H 0 0 0 0 0 0 5.9506 -0.7437 -2.0695 H 0 0 0 0 0 0 5.6317 3.4791 -1.1984 H 0 0 0 0 0 0 8.8987 -1.9304 0.5851 H 0 0 0 0 0 0 8.6960 1.8493 -1.4915 H 0 0 0 0 0 0 11.2888 -2.1079 0.0203 H 0 0 0 0 0 0 11.0617 1.6797 -2.0377 H 0 0 0 0 0 0 5.1303 -1.0284 0.9650 H 0 0 0 0 0 0 3.9557 -0.1166 0.0353 H 0 0 0 0 0 0 4.8927 2.0344 1.0188 H 0 0 0 0 0 0 6.0076 1.0703 1.9891 H 0 0 0 0 0 0 4.1476 -0.0555 2.9791 H 0 0 0 0 0 0 7.1681 2.0101 0.1211 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 305.596985 > 1 > 0.001381 > 3 > 10.697205 > 39 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4921 1.4002 3.0426 C 0 0 0 0 0 0 12.9946 0.1179 -2.3963 F 0 0 0 0 0 0 13.1394 1.1459 -0.4874 F 0 0 0 0 0 0 13.2853 -1.0241 -0.5666 F 0 0 0 0 0 0 5.0508 1.6649 -4.4857 C 0 0 0 0 0 0 4.7992 0.3963 -3.9674 C 0 0 0 0 0 0 5.6874 2.6237 -3.7000 C 0 0 0 0 0 0 5.1840 0.0856 -2.6619 C 0 0 0 0 0 0 6.0735 2.3153 -2.3939 C 0 0 0 0 0 0 9.1092 0.2746 0.4301 C 0 0 0 0 0 0 8.9441 -0.8471 -1.7054 C 0 0 0 0 0 0 10.4897 0.4040 0.2541 C 0 0 0 0 0 0 10.3240 -0.7176 -1.8819 C 0 0 0 0 0 0 5.4106 0.3794 1.9440 C 0 0 0 0 0 0 5.0106 0.5614 0.4749 C 0 0 0 0 0 0 4.2590 0.1725 2.8368 N 0 0 0 0 0 0 6.9923 -0.5154 -0.4111 O 0 0 0 0 0 0 8.3395 -0.3298 -0.5624 C 0 0 0 0 0 0 5.8269 1.0415 -1.8584 C 0 0 0 0 0 0 11.1119 -0.0794 -0.9095 C 0 0 0 0 0 0 6.2481 0.7217 -0.4300 C 0 0 0 0 0 0 12.6081 0.0402 -1.0884 C 0 0 0 0 0 0 2.7067 1.2121 3.7816 H 0 0 0 0 0 0 4.1223 2.2103 3.4234 H 0 0 0 0 0 0 2.9967 1.7272 2.1242 H 0 0 0 0 0 0 4.7508 1.9067 -5.5035 H 0 0 0 0 0 0 4.3032 -0.3535 -4.5809 H 0 0 0 0 0 0 5.8843 3.6147 -4.1050 H 0 0 0 0 0 0 4.9832 -0.9123 -2.2740 H 0 0 0 0 0 0 6.5700 3.0797 -1.7975 H 0 0 0 0 0 0 8.6517 0.6378 1.3470 H 0 0 0 0 0 0 8.3453 -1.3456 -2.4646 H 0 0 0 0 0 0 11.0826 0.8804 1.0348 H 0 0 0 0 0 0 10.7842 -1.1201 -2.7840 H 0 0 0 0 0 0 6.0135 1.2279 2.2898 H 0 0 0 0 0 0 6.0460 -0.5098 2.0305 H 0 0 0 0 0 0 4.4241 -0.3122 0.1608 H 0 0 0 0 0 0 4.3689 1.4436 0.3628 H 0 0 0 0 0 0 4.6263 -0.1152 3.7538 H 0 0 0 0 0 0 6.8487 1.5526 -0.0349 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 306.205383 > 1 > 0.004116 > 2 > 11.305603 > 40 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4887 1.2343 3.0674 C 0 0 0 0 0 0 12.9434 1.2270 -1.6263 F 0 0 0 0 0 0 13.3021 -0.0703 0.0838 F 0 0 0 0 0 0 13.1527 -0.9205 -1.9103 F 0 0 0 0 0 0 5.0759 1.8698 -4.4312 C 0 0 0 0 0 0 4.8146 0.5771 -3.9821 C 0 0 0 0 0 0 5.7150 2.7815 -3.5932 C 0 0 0 0 0 0 5.1920 0.1950 -2.6935 C 0 0 0 0 0 0 6.0938 2.4017 -2.3039 C 0 0 0 0 0 0 8.9375 -0.8102 -1.7711 C 0 0 0 0 0 0 9.0997 0.1726 0.4322 C 0 0 0 0 0 0 10.3201 -0.6859 -1.9300 C 0 0 0 0 0 0 10.4828 0.2965 0.2739 C 0 0 0 0 0 0 5.3995 0.2492 1.9236 C 0 0 0 0 0 0 5.0076 0.5122 0.4645 C 0 0 0 0 0 0 4.2420 0.0100 2.8005 N 0 0 0 0 0 0 6.9807 -0.5399 -0.4694 O 0 0 0 0 0 0 8.3309 -0.3613 -0.6006 C 0 0 0 0 0 0 5.8376 1.1028 -1.8379 C 0 0 0 0 0 0 11.1102 -0.1350 -0.9072 C 0 0 0 0 0 0 6.2504 0.7050 -0.4267 C 0 0 0 0 0 0 12.6031 0.0203 -1.0864 C 0 0 0 0 0 0 2.6982 1.0174 3.7929 H 0 0 0 0 0 0 4.1269 2.0159 3.4921 H 0 0 0 0 0 0 3.0010 1.6147 2.1656 H 0 0 0 0 0 0 4.7817 2.1672 -5.4359 H 0 0 0 0 0 0 4.3165 -0.1359 -4.6364 H 0 0 0 0 0 0 5.9195 3.7914 -3.9441 H 0 0 0 0 0 0 4.9832 -0.8207 -2.3598 H 0 0 0 0 0 0 6.5923 3.1303 -1.6656 H 0 0 0 0 0 0 8.3381 -1.2479 -2.5664 H 0 0 0 0 0 0 8.6387 0.4880 1.3649 H 0 0 0 0 0 0 10.7809 -1.0262 -2.8570 H 0 0 0 0 0 0 11.0738 0.7257 1.0829 H 0 0 0 0 0 0 6.0109 1.0714 2.3152 H 0 0 0 0 0 0 6.0240 -0.6508 1.9658 H 0 0 0 0 0 0 4.4124 -0.3369 0.1033 H 0 0 0 0 0 0 4.3766 1.4064 0.3964 H 0 0 0 0 0 0 4.6021 -0.3296 3.7024 H 0 0 0 0 0 0 6.8590 1.5075 0.0124 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 306.297791 > 1 > 0.007629 > 2 > 11.398010 > 41 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.9654 0.8115 2.6146 C 0 0 0 0 0 0 13.6834 0.6738 -0.5056 F 0 0 0 0 0 0 13.2365 -1.0792 0.7041 F 0 0 0 0 0 0 13.5630 -1.2854 -1.4377 F 0 0 0 0 0 0 3.1962 1.7016 -3.6781 C 0 0 0 0 0 0 3.8064 0.4577 -3.5343 C 0 0 0 0 0 0 3.6873 2.8006 -2.9776 C 0 0 0 0 0 0 4.9095 0.3106 -2.6898 C 0 0 0 0 0 0 4.7896 2.6558 -2.1328 C 0 0 0 0 0 0 9.3469 -1.0942 -1.5433 C 0 0 0 0 0 0 9.4720 1.0620 -0.4850 C 0 0 0 0 0 0 10.7195 -1.2801 -1.3518 C 0 0 0 0 0 0 10.8480 0.8791 -0.2912 C 0 0 0 0 0 0 5.3795 -0.0246 0.8159 C 0 0 0 0 0 0 6.1603 1.2450 0.4444 C 0 0 0 0 0 0 5.0378 -0.1078 2.2456 N 0 0 0 0 0 0 7.3729 0.1144 -1.3687 O 0 0 0 0 0 0 8.7142 0.0768 -1.1156 C 0 0 0 0 0 0 5.4191 1.4083 -1.9771 C 0 0 0 0 0 0 11.4899 -0.2889 -0.7297 C 0 0 0 0 0 0 6.6137 1.2855 -1.0319 C 0 0 0 0 0 0 12.9694 -0.4908 -0.4984 C 0 0 0 0 0 0 3.7049 0.6546 3.6661 H 0 0 0 0 0 0 4.2625 1.8579 2.5010 H 0 0 0 0 0 0 3.0633 0.6264 2.0228 H 0 0 0 0 0 0 2.3369 1.8143 -4.3362 H 0 0 0 0 0 0 3.4224 -0.4023 -4.0800 H 0 0 0 0 0 0 3.2112 3.7732 -3.0883 H 0 0 0 0 0 0 5.3636 -0.6745 -2.5922 H 0 0 0 0 0 0 5.1567 3.5288 -1.5936 H 0 0 0 0 0 0 8.7680 -1.8763 -2.0325 H 0 0 0 0 0 0 9.0360 1.9874 -0.1205 H 0 0 0 0 0 0 11.1835 -2.2050 -1.6934 H 0 0 0 0 0 0 11.4198 1.6615 0.2086 H 0 0 0 0 0 0 5.9927 -0.9035 0.5872 H 0 0 0 0 0 0 4.4677 -0.1211 0.2164 H 0 0 0 0 0 0 5.5625 2.1374 0.6639 H 0 0 0 0 0 0 7.0468 1.2956 1.0884 H 0 0 0 0 0 0 5.8708 0.1215 2.8010 H 0 0 0 0 0 0 7.2186 2.1828 -1.2140 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 306.827698 > 1 > 0.023186 > 4 > 11.927917 > 42 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.0045 1.0536 2.6210 C 0 0 0 0 0 0 13.3465 -1.7563 -0.2668 F 0 0 0 0 0 0 13.6968 -0.0488 -1.5699 F 0 0 0 0 0 0 13.4668 0.2436 0.5744 F 0 0 0 0 0 0 3.1662 1.5143 -3.7079 C 0 0 0 0 0 0 3.7799 0.2832 -3.4887 C 0 0 0 0 0 0 3.6632 2.6579 -3.0877 C 0 0 0 0 0 0 4.8926 0.1937 -2.6487 C 0 0 0 0 0 0 4.7751 2.5707 -2.2476 C 0 0 0 0 0 0 9.3395 -1.1363 -1.4423 C 0 0 0 0 0 0 9.4762 1.0900 -0.5424 C 0 0 0 0 0 0 10.7125 -1.3125 -1.2445 C 0 0 0 0 0 0 10.8526 0.9169 -0.3423 C 0 0 0 0 0 0 5.3978 0.0968 0.8668 C 0 0 0 0 0 0 6.1753 1.3377 0.4026 C 0 0 0 0 0 0 5.0718 0.1099 2.3024 N 0 0 0 0 0 0 7.3696 0.0871 -1.3433 O 0 0 0 0 0 0 8.7119 0.0635 -1.0943 C 0 0 0 0 0 0 5.4082 1.3368 -2.0162 C 0 0 0 0 0 0 11.4859 -0.2877 -0.6834 C 0 0 0 0 0 0 6.6131 1.2782 -1.0778 C 0 0 0 0 0 0 12.9742 -0.4606 -0.4874 C 0 0 0 0 0 0 3.7555 0.9678 3.6833 H 0 0 0 0 0 0 4.3013 2.0896 2.4345 H 0 0 0 0 0 0 3.0957 0.8309 2.0527 H 0 0 0 0 0 0 2.2993 1.5822 -4.3624 H 0 0 0 0 0 0 3.3914 -0.6115 -3.9717 H 0 0 0 0 0 0 3.1843 3.6206 -3.2575 H 0 0 0 0 0 0 5.3493 -0.7823 -2.4908 H 0 0 0 0 0 0 5.1467 3.4779 -1.7718 H 0 0 0 0 0 0 8.7570 -1.9476 -1.8765 H 0 0 0 0 0 0 9.0459 2.0428 -0.2488 H 0 0 0 0 0 0 11.1741 -2.2571 -1.5310 H 0 0 0 0 0 0 11.4311 1.7353 0.0871 H 0 0 0 0 0 0 6.0079 -0.7963 0.6906 H 0 0 0 0 0 0 4.4794 -0.0383 0.2851 H 0 0 0 0 0 0 5.5802 2.2434 0.5677 H 0 0 0 0 0 0 7.0685 1.4306 1.0324 H 0 0 0 0 0 0 5.9112 0.3745 2.8321 H 0 0 0 0 0 0 7.2154 2.1610 -1.3269 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 306.852142 > 1 > 0.010156 > 3 > 11.952362 > 43 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5266 -0.3235 2.9244 C 0 0 0 0 0 0 12.9579 -0.1249 -2.4188 F 0 0 0 0 0 0 13.1736 1.0614 -0.6111 F 0 0 0 0 0 0 13.2291 -1.1112 -0.4979 F 0 0 0 0 0 0 5.0476 1.5845 -4.5389 C 0 0 0 0 0 0 5.7184 2.5852 -3.8387 C 0 0 0 0 0 0 4.7702 0.3681 -3.9187 C 0 0 0 0 0 0 6.1131 2.3711 -2.5164 C 0 0 0 0 0 0 5.1635 0.1517 -2.5968 C 0 0 0 0 0 0 8.8822 -0.8533 -1.5983 C 0 0 0 0 0 0 9.1252 0.4460 0.4261 C 0 0 0 0 0 0 10.2634 -0.7983 -1.8014 C 0 0 0 0 0 0 10.5071 0.5009 0.2235 C 0 0 0 0 0 0 5.4569 0.8121 1.9690 C 0 0 0 0 0 0 5.0419 0.8980 0.4948 C 0 0 0 0 0 0 4.3295 0.8958 2.9087 N 0 0 0 0 0 0 6.9653 -0.3262 -0.3171 O 0 0 0 0 0 0 8.3165 -0.2112 -0.4995 C 0 0 0 0 0 0 5.8412 1.1507 -1.8788 C 0 0 0 0 0 0 11.0913 -0.1099 -0.8991 C 0 0 0 0 0 0 6.2715 0.9347 -0.4339 C 0 0 0 0 0 0 12.5883 -0.0698 -1.1049 C 0 0 0 0 0 0 2.7515 -0.2325 3.6919 H 0 0 0 0 0 0 3.0251 -0.4981 1.9682 H 0 0 0 0 0 0 4.1365 -1.1967 3.1769 H 0 0 0 0 0 0 4.7410 1.7528 -5.5695 H 0 0 0 0 0 0 5.9354 3.5355 -4.3232 H 0 0 0 0 0 0 4.2473 -0.4145 -4.4652 H 0 0 0 0 0 0 6.6362 3.1671 -1.9878 H 0 0 0 0 0 0 4.9418 -0.8066 -2.1288 H 0 0 0 0 0 0 8.2521 -1.3919 -2.3029 H 0 0 0 0 0 0 8.6969 0.9083 1.3120 H 0 0 0 0 0 0 10.6931 -1.2986 -2.6689 H 0 0 0 0 0 0 11.1306 1.0195 0.9517 H 0 0 0 0 0 0 6.1237 1.6527 2.1951 H 0 0 0 0 0 0 6.0369 -0.0981 2.1623 H 0 0 0 0 0 0 4.4177 0.0315 0.2444 H 0 0 0 0 0 0 4.4328 1.7974 0.3356 H 0 0 0 0 0 0 3.7248 1.6801 2.6352 H 0 0 0 0 0 0 6.9104 1.7705 -0.1174 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 307.361145 > 1 > 0.012159 > 1 > 12.461365 > 44 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5039 -0.4734 2.8613 C 0 0 0 0 0 0 13.2982 -0.1132 0.0576 F 0 0 0 0 0 0 13.0794 -1.1167 -1.8573 F 0 0 0 0 0 0 12.9641 1.0539 -1.7487 F 0 0 0 0 0 0 5.0699 1.7885 -4.4906 C 0 0 0 0 0 0 4.7817 0.5437 -3.9350 C 0 0 0 0 0 0 5.7460 2.7465 -3.7376 C 0 0 0 0 0 0 5.1694 0.2561 -2.6251 C 0 0 0 0 0 0 6.1351 2.4612 -2.4272 C 0 0 0 0 0 0 8.8756 -0.8183 -1.6676 C 0 0 0 0 0 0 9.1160 0.3396 0.4415 C 0 0 0 0 0 0 10.2591 -0.7666 -1.8555 C 0 0 0 0 0 0 10.5001 0.3909 0.2543 C 0 0 0 0 0 0 5.4522 0.6837 1.9702 C 0 0 0 0 0 0 5.0434 0.8494 0.5011 C 0 0 0 0 0 0 4.3226 0.7345 2.9098 N 0 0 0 0 0 0 6.9543 -0.3561 -0.3668 O 0 0 0 0 0 0 8.3083 -0.2466 -0.5315 C 0 0 0 0 0 0 5.8525 1.2113 -1.8545 C 0 0 0 0 0 0 11.0887 -0.1651 -0.8943 C 0 0 0 0 0 0 6.2763 0.9176 -0.4214 C 0 0 0 0 0 0 12.5835 -0.0889 -1.1063 C 0 0 0 0 0 0 2.7275 -0.4113 3.6303 H 0 0 0 0 0 0 3.0034 -0.5926 1.8961 H 0 0 0 0 0 0 4.1016 -1.3662 3.0707 H 0 0 0 0 0 0 4.7677 2.0123 -5.5118 H 0 0 0 0 0 0 4.2545 -0.2055 -4.5227 H 0 0 0 0 0 0 5.9713 3.7190 -4.1716 H 0 0 0 0 0 0 4.9389 -0.7234 -2.2079 H 0 0 0 0 0 0 6.6623 3.2248 -1.8566 H 0 0 0 0 0 0 8.2451 -1.2959 -2.4144 H 0 0 0 0 0 0 8.6845 0.7520 1.3501 H 0 0 0 0 0 0 10.6895 -1.2033 -2.7563 H 0 0 0 0 0 0 11.1221 0.8614 1.0156 H 0 0 0 0 0 0 6.1288 1.5031 2.2404 H 0 0 0 0 0 0 6.0197 -0.2425 2.1188 H 0 0 0 0 0 0 4.4093 0.0047 0.2054 H 0 0 0 0 0 0 4.4461 1.7633 0.3860 H 0 0 0 0 0 0 3.7292 1.5396 2.6748 H 0 0 0 0 0 0 6.9248 1.7284 -0.0621 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 307.446899 > 1 > 0.039281 > 4 > 12.547119 > 45 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8231 -0.5747 3.5848 C 0 0 0 0 0 0 12.8840 -0.6435 -2.0820 F 0 0 0 0 0 0 13.0898 0.9901 -0.6588 F 0 0 0 0 0 0 13.0562 -1.0651 0.0461 F 0 0 0 0 0 0 4.9544 1.9066 -4.6579 C 0 0 0 0 0 0 4.9755 0.5906 -4.2006 C 0 0 0 0 0 0 5.2720 2.9498 -3.7904 C 0 0 0 0 0 0 5.3172 0.3161 -2.8750 C 0 0 0 0 0 0 5.6140 2.6778 -2.4643 C 0 0 0 0 0 0 8.8430 -1.1985 -0.2084 C 0 0 0 0 0 0 8.8764 1.0738 -0.9986 C 0 0 0 0 0 0 10.2371 -1.2605 -0.2968 C 0 0 0 0 0 0 10.2735 1.0152 -1.0888 C 0 0 0 0 0 0 4.9443 0.7763 1.7923 C 0 0 0 0 0 0 4.7071 0.8943 0.2800 C 0 0 0 0 0 0 5.4609 -0.5433 2.1714 N 0 0 0 0 0 0 6.7969 -0.1149 -0.4169 O 0 0 0 0 0 0 8.1547 -0.0309 -0.5500 C 0 0 0 0 0 0 5.6482 1.3560 -1.9917 C 0 0 0 0 0 0 10.9713 -0.1481 -0.7300 C 0 0 0 0 0 0 6.0048 1.0796 -0.5365 C 0 0 0 0 0 0 12.4758 -0.2148 -0.8518 C 0 0 0 0 0 0 6.1963 -1.5708 3.8415 H 0 0 0 0 0 0 6.6117 0.1497 3.8129 H 0 0 0 0 0 0 4.9543 -0.3727 4.2193 H 0 0 0 0 0 0 4.6875 2.1198 -5.6913 H 0 0 0 0 0 0 4.7242 -0.2244 -4.8767 H 0 0 0 0 0 0 5.2519 3.9782 -4.1465 H 0 0 0 0 0 0 5.3249 -0.7183 -2.5335 H 0 0 0 0 0 0 5.8541 3.5079 -1.8010 H 0 0 0 0 0 0 8.2926 -2.0745 0.1315 H 0 0 0 0 0 0 8.3923 1.9972 -1.3017 H 0 0 0 0 0 0 10.7465 -2.1846 -0.0252 H 0 0 0 0 0 0 10.8170 1.8898 -1.4469 H 0 0 0 0 0 0 3.9870 0.9351 2.3031 H 0 0 0 0 0 0 5.6277 1.5711 2.1150 H 0 0 0 0 0 0 4.1561 0.0104 -0.0690 H 0 0 0 0 0 0 4.0511 1.7588 0.1109 H 0 0 0 0 0 0 6.3026 -0.7344 1.6126 H 0 0 0 0 0 0 6.5418 1.9344 -0.1049 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 307.948059 > 1 > 0.024745 > 1 > 13.048279 > 46 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8542 -0.3408 3.6460 C 0 0 0 0 0 0 12.9871 0.5533 -1.8659 F 0 0 0 0 0 0 13.0898 0.2647 0.2887 F 0 0 0 0 0 0 12.9660 -1.4558 -1.0383 F 0 0 0 0 0 0 4.9274 1.6996 -4.7105 C 0 0 0 0 0 0 4.9544 0.4097 -4.1843 C 0 0 0 0 0 0 5.2480 2.7878 -3.9015 C 0 0 0 0 0 0 5.3049 0.2064 -2.8483 C 0 0 0 0 0 0 5.5988 2.5872 -2.5650 C 0 0 0 0 0 0 8.8517 -1.1594 -0.1388 C 0 0 0 0 0 0 8.8736 1.0716 -1.0394 C 0 0 0 0 0 0 10.2448 -1.2247 -0.2394 C 0 0 0 0 0 0 10.2697 1.0095 -1.1421 C 0 0 0 0 0 0 4.9595 0.9107 1.7902 C 0 0 0 0 0 0 4.7129 0.9481 0.2752 C 0 0 0 0 0 0 5.4834 -0.3853 2.2351 N 0 0 0 0 0 0 6.8018 -0.0902 -0.3800 O 0 0 0 0 0 0 8.1580 -0.0114 -0.5321 C 0 0 0 0 0 0 5.6390 1.2923 -2.0233 C 0 0 0 0 0 0 10.9714 -0.1406 -0.7501 C 0 0 0 0 0 0 6.0051 1.0939 -0.5578 C 0 0 0 0 0 0 12.4786 -0.1948 -0.8423 C 0 0 0 0 0 0 6.2327 -1.3206 3.9525 H 0 0 0 0 0 0 6.6413 0.3974 3.8307 H 0 0 0 0 0 0 4.9884 -0.1087 4.2743 H 0 0 0 0 0 0 4.6537 1.8572 -5.7520 H 0 0 0 0 0 0 4.7008 -0.4405 -4.8148 H 0 0 0 0 0 0 5.2233 3.7959 -4.3114 H 0 0 0 0 0 0 5.3170 -0.8084 -2.4525 H 0 0 0 0 0 0 5.8411 3.4517 -1.9480 H 0 0 0 0 0 0 8.3066 -2.0161 0.2546 H 0 0 0 0 0 0 8.3858 1.9811 -1.3765 H 0 0 0 0 0 0 10.7592 -2.1300 0.0816 H 0 0 0 0 0 0 10.8091 1.8702 -1.5383 H 0 0 0 0 0 0 4.0047 1.0929 2.2977 H 0 0 0 0 0 0 5.6418 1.7238 2.0663 H 0 0 0 0 0 0 4.1628 0.0453 -0.0233 H 0 0 0 0 0 0 4.0530 1.8004 0.0648 H 0 0 0 0 0 0 6.3226 -0.6025 1.6820 H 0 0 0 0 0 0 6.5418 1.9718 -0.1749 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 307.994263 > 1 > 0.022957 > 2 > 13.094482 > 47 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4017 1.9011 1.4795 C 0 0 0 0 0 0 13.4376 1.1759 -0.9517 F 0 0 0 0 0 0 13.6924 -0.9810 -0.8835 F 0 0 0 0 0 0 13.1701 -0.0074 -2.7585 F 0 0 0 0 0 0 4.6414 2.0228 -3.4920 C 0 0 0 0 0 0 4.7148 0.6387 -3.3510 C 0 0 0 0 0 0 5.1620 2.8516 -2.5003 C 0 0 0 0 0 0 5.3086 0.0815 -2.2170 C 0 0 0 0 0 0 5.7569 2.2968 -1.3657 C 0 0 0 0 0 0 9.5168 -1.5769 -0.6750 C 0 0 0 0 0 0 9.2296 0.8097 -0.7610 C 0 0 0 0 0 0 10.8824 -1.4326 -0.9391 C 0 0 0 0 0 0 10.5976 0.9585 -1.0261 C 0 0 0 0 0 0 4.4637 0.6672 1.6575 C 0 0 0 0 0 0 5.4309 -0.3217 0.9947 C 0 0 0 0 0 0 3.2564 0.8949 0.8555 N 0 0 0 0 0 0 7.3740 -0.7505 -0.3197 O 0 0 0 0 0 0 8.6837 -0.4588 -0.5755 C 0 0 0 0 0 0 5.8387 0.9033 -1.2095 C 0 0 0 0 0 0 11.4420 -0.1590 -1.1085 C 0 0 0 0 0 0 6.4670 0.3133 0.0414 C 0 0 0 0 0 0 12.9119 0.0045 -1.4181 C 0 0 0 0 0 0 1.5067 2.0465 0.8669 H 0 0 0 0 0 0 2.0740 1.5797 2.4733 H 0 0 0 0 0 0 2.9136 2.8652 1.5630 H 0 0 0 0 0 0 4.1777 2.4563 -4.3759 H 0 0 0 0 0 0 4.3079 -0.0093 -4.1250 H 0 0 0 0 0 0 5.1039 3.9329 -2.6098 H 0 0 0 0 0 0 5.3549 -1.0027 -2.1218 H 0 0 0 0 0 0 6.1525 2.9632 -0.6002 H 0 0 0 0 0 0 9.1031 -2.5758 -0.5448 H 0 0 0 0 0 0 8.6256 1.7109 -0.7224 H 0 0 0 0 0 0 11.5068 -2.3226 -1.0119 H 0 0 0 0 0 0 11.0015 1.9605 -1.1723 H 0 0 0 0 0 0 4.9809 1.6109 1.8680 H 0 0 0 0 0 0 4.1557 0.2415 2.6204 H 0 0 0 0 0 0 5.9916 -0.8248 1.7956 H 0 0 0 0 0 0 4.8812 -1.1304 0.4940 H 0 0 0 0 0 0 3.5277 1.2379 -0.0730 H 0 0 0 0 0 0 7.0006 1.0816 0.6152 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 310.866669 > 1 > 0.016384 > 3 > 15.966888 > 48 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8052 -0.1892 3.6948 C 0 0 0 0 0 0 12.8246 -0.2188 -2.1608 F 0 0 0 0 0 0 12.9654 1.0954 -0.4361 F 0 0 0 0 0 0 12.9891 -1.0634 -0.1618 F 0 0 0 0 0 0 5.1174 1.5351 -4.7625 C 0 0 0 0 0 0 5.7679 2.5505 -4.0642 C 0 0 0 0 0 0 4.7691 0.3546 -4.1095 C 0 0 0 0 0 0 6.0710 2.3872 -2.7109 C 0 0 0 0 0 0 5.0708 0.1890 -2.7566 C 0 0 0 0 0 0 8.8639 0.5921 0.4400 C 0 0 0 0 0 0 8.7050 -0.8501 -1.4937 C 0 0 0 0 0 0 10.2546 0.6201 0.3033 C 0 0 0 0 0 0 10.0951 -0.8220 -1.6311 C 0 0 0 0 0 0 5.0230 1.0721 1.7953 C 0 0 0 0 0 0 4.7658 1.0699 0.2822 C 0 0 0 0 0 0 5.4049 -0.2540 2.2928 N 0 0 0 0 0 0 6.7331 -0.2170 -0.3536 O 0 0 0 0 0 0 8.0934 -0.1240 -0.4747 C 0 0 0 0 0 0 5.7264 1.2035 -2.0400 C 0 0 0 0 0 0 10.8859 -0.0763 -0.7412 C 0 0 0 0 0 0 6.0571 1.0413 -0.5612 C 0 0 0 0 0 0 12.3915 -0.0641 -0.8745 C 0 0 0 0 0 0 6.0732 -1.1916 4.0422 H 0 0 0 0 0 0 6.6762 0.4595 3.8332 H 0 0 0 0 0 0 4.9845 0.1709 4.3233 H 0 0 0 0 0 0 4.8822 1.6638 -5.8173 H 0 0 0 0 0 0 6.0405 3.4726 -4.5745 H 0 0 0 0 0 0 4.2622 -0.4396 -4.6545 H 0 0 0 0 0 0 6.5801 3.1936 -2.1843 H 0 0 0 0 0 0 4.7950 -0.7416 -2.2620 H 0 0 0 0 0 0 8.3991 1.1216 1.2680 H 0 0 0 0 0 0 8.1038 -1.4337 -2.1876 H 0 0 0 0 0 0 10.8479 1.1852 1.0221 H 0 0 0 0 0 0 10.5608 -1.3885 -2.4372 H 0 0 0 0 0 0 4.0998 1.3804 2.3004 H 0 0 0 0 0 0 5.7935 1.8161 2.0310 H 0 0 0 0 0 0 4.1184 0.2194 0.0301 H 0 0 0 0 0 0 4.1999 1.9781 0.0349 H 0 0 0 0 0 0 6.2010 -0.5948 1.7385 H 0 0 0 0 0 0 6.6833 1.8841 -0.2384 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 311.702637 > 1 > 0.014844 > 1 > 16.802856 > 49 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7659 1.5555 2.9118 C 0 0 0 0 0 0 13.2370 -0.9376 -0.0932 F 0 0 0 0 0 0 13.0682 -0.1853 -2.1284 F 0 0 0 0 0 0 13.0636 1.1989 -0.4491 F 0 0 0 0 0 0 4.8031 2.1277 -4.3553 C 0 0 0 0 0 0 5.0072 0.7573 -4.2074 C 0 0 0 0 0 0 4.9931 2.9804 -3.2698 C 0 0 0 0 0 0 5.4046 0.2380 -2.9737 C 0 0 0 0 0 0 5.3903 2.4637 -2.0351 C 0 0 0 0 0 0 8.8748 0.9034 -0.9400 C 0 0 0 0 0 0 9.0700 -1.4609 -0.5361 C 0 0 0 0 0 0 10.2716 1.0053 -0.9824 C 0 0 0 0 0 0 10.4642 -1.3627 -0.5775 C 0 0 0 0 0 0 5.0604 -0.5077 1.6456 C 0 0 0 0 0 0 4.7739 0.0437 0.2404 C 0 0 0 0 0 0 5.6378 0.4232 2.6217 N 0 0 0 0 0 0 6.9241 -0.5715 -0.6497 O 0 0 0 0 0 0 8.2678 -0.3294 -0.7064 C 0 0 0 0 0 0 5.6087 1.0859 -1.8734 C 0 0 0 0 0 0 11.0830 -0.1235 -0.7916 C 0 0 0 0 0 0 6.0228 0.5409 -0.5123 C 0 0 0 0 0 0 12.5883 -0.0134 -0.8620 C 0 0 0 0 0 0 5.2032 2.1471 3.7221 H 0 0 0 0 0 0 4.6520 2.2157 2.0469 H 0 0 0 0 0 0 3.7780 1.2220 3.2451 H 0 0 0 0 0 0 4.4929 2.5313 -5.3172 H 0 0 0 0 0 0 4.8555 0.0903 -5.0540 H 0 0 0 0 0 0 4.8299 4.0505 -3.3841 H 0 0 0 0 0 0 5.5551 -0.8364 -2.8763 H 0 0 0 0 0 0 5.5285 3.1466 -1.1976 H 0 0 0 0 0 0 8.2987 1.8079 -1.1110 H 0 0 0 0 0 0 8.6096 -2.4330 -0.3666 H 0 0 0 0 0 0 10.7249 1.9787 -1.1711 H 0 0 0 0 0 0 11.0647 -2.2617 -0.4415 H 0 0 0 0 0 0 5.7402 -1.3639 1.5637 H 0 0 0 0 0 0 4.1288 -0.9152 2.0583 H 0 0 0 0 0 0 4.3104 -0.7722 -0.3317 H 0 0 0 0 0 0 4.0211 0.8398 0.2965 H 0 0 0 0 0 0 6.5373 0.7738 2.2763 H 0 0 0 0 0 0 6.4850 1.3363 0.0853 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 312.941223 > 1 > 0.032998 > 5 > 18.041443 > 50 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7815 1.7396 2.8685 C 0 0 0 0 0 0 13.1287 0.3311 0.3495 F 0 0 0 0 0 0 13.2150 -1.1453 -1.2472 F 0 0 0 0 0 0 13.0311 0.9654 -1.7301 F 0 0 0 0 0 0 4.7808 1.9411 -4.4183 C 0 0 0 0 0 0 4.9896 0.5806 -4.2016 C 0 0 0 0 0 0 4.9740 2.8487 -3.3788 C 0 0 0 0 0 0 5.3948 0.1262 -2.9452 C 0 0 0 0 0 0 5.3790 2.3968 -2.1214 C 0 0 0 0 0 0 8.8728 0.9054 -0.9691 C 0 0 0 0 0 0 9.0783 -1.4370 -0.4577 C 0 0 0 0 0 0 10.2688 1.0079 -1.0323 C 0 0 0 0 0 0 10.4717 -1.3383 -0.5196 C 0 0 0 0 0 0 5.0760 -0.3845 1.7074 C 0 0 0 0 0 0 4.7810 0.0940 0.2775 C 0 0 0 0 0 0 5.6554 0.5964 2.6322 N 0 0 0 0 0 0 6.9291 -0.5591 -0.5903 O 0 0 0 0 0 0 8.2713 -0.3168 -0.6740 C 0 0 0 0 0 0 5.6021 1.0297 -1.8906 C 0 0 0 0 0 0 11.0846 -0.1129 -0.8148 C 0 0 0 0 0 0 6.0247 0.5560 -0.5057 C 0 0 0 0 0 0 12.5901 0.0069 -0.8624 C 0 0 0 0 0 0 5.2209 2.3728 3.6456 H 0 0 0 0 0 0 4.6614 2.3547 1.9718 H 0 0 0 0 0 0 3.7962 1.4208 3.2234 H 0 0 0 0 0 0 4.4645 2.2943 -5.3979 H 0 0 0 0 0 0 4.8353 -0.1292 -5.0122 H 0 0 0 0 0 0 4.8072 3.9111 -3.5468 H 0 0 0 0 0 0 5.5488 -0.9415 -2.7937 H 0 0 0 0 0 0 5.5196 3.1221 -1.3207 H 0 0 0 0 0 0 8.2931 1.8016 -1.1696 H 0 0 0 0 0 0 8.6224 -2.3999 -0.2324 H 0 0 0 0 0 0 10.7179 1.9747 -1.2605 H 0 0 0 0 0 0 11.0762 -2.2266 -0.3380 H 0 0 0 0 0 0 5.7580 -1.2419 1.6658 H 0 0 0 0 0 0 4.1477 -0.7731 2.1450 H 0 0 0 0 0 0 4.3173 -0.7513 -0.2501 H 0 0 0 0 0 0 4.0259 0.8897 0.2969 H 0 0 0 0 0 0 6.5521 0.9314 2.2649 H 0 0 0 0 0 0 6.4869 1.3821 0.0485 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 313.009613 > 1 > 0.046888 > 5 > 18.109833 > 51 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6718 1.9623 2.4531 C 0 0 0 0 0 0 13.5344 0.8346 0.1015 F 0 0 0 0 0 0 13.4606 -1.3403 0.0813 F 0 0 0 0 0 0 13.7795 -0.2418 -1.7702 F 0 0 0 0 0 0 3.3843 1.7056 -3.5388 C 0 0 0 0 0 0 3.6793 0.3588 -3.3396 C 0 0 0 0 0 0 4.0893 2.6823 -2.8386 C 0 0 0 0 0 0 4.6794 -0.0123 -2.4382 C 0 0 0 0 0 0 5.0900 2.3130 -1.9366 C 0 0 0 0 0 0 9.3295 0.4143 -0.0622 C 0 0 0 0 0 0 9.6056 -0.7536 -2.1478 C 0 0 0 0 0 0 10.7180 0.3936 0.1258 C 0 0 0 0 0 0 10.9916 -0.7757 -1.9635 C 0 0 0 0 0 0 5.4438 0.5600 1.6196 C 0 0 0 0 0 0 5.9955 -0.2665 0.4517 C 0 0 0 0 0 0 4.1995 1.2546 1.2912 N 0 0 0 0 0 0 7.4366 -0.2124 -1.5113 O 0 0 0 0 0 0 8.7670 -0.1522 -1.2053 C 0 0 0 0 0 0 5.3968 0.9597 -1.7196 C 0 0 0 0 0 0 11.5662 -0.1920 -0.8263 C 0 0 0 0 0 0 6.5008 0.5719 -0.7418 C 0 0 0 0 0 0 13.0610 -0.2321 -0.6084 C 0 0 0 0 0 0 2.7467 2.4768 2.1754 H 0 0 0 0 0 0 3.4420 1.2737 3.2726 H 0 0 0 0 0 0 4.3776 2.7203 2.8074 H 0 0 0 0 0 0 2.6050 1.9946 -4.2413 H 0 0 0 0 0 0 3.1321 -0.4052 -3.8887 H 0 0 0 0 0 0 3.8597 3.7348 -2.9935 H 0 0 0 0 0 0 4.9026 -1.0700 -2.3037 H 0 0 0 0 0 0 5.6260 3.0931 -1.3974 H 0 0 0 0 0 0 8.7253 0.8709 0.7161 H 0 0 0 0 0 0 9.1802 -1.2108 -3.0400 H 0 0 0 0 0 0 11.1359 0.8389 1.0290 H 0 0 0 0 0 0 11.6203 -1.2522 -2.7152 H 0 0 0 0 0 0 6.2041 1.2839 1.9367 H 0 0 0 0 0 0 5.2703 -0.1218 2.4616 H 0 0 0 0 0 0 6.8276 -0.8638 0.8468 H 0 0 0 0 0 0 5.2513 -1.0066 0.1310 H 0 0 0 0 0 0 3.5037 0.5653 0.9845 H 0 0 0 0 0 0 6.9798 1.4955 -0.3949 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 313.403778 > 1 > 0.003479 > 6 > 18.503998 > 52 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6384 1.7452 2.5006 C 0 0 0 0 0 0 13.6807 -1.2956 -1.2450 F 0 0 0 0 0 0 13.6687 0.8714 -1.0443 F 0 0 0 0 0 0 13.4135 -0.3888 0.7115 F 0 0 0 0 0 0 3.4139 1.8898 -3.4963 C 0 0 0 0 0 0 3.7036 0.5319 -3.3833 C 0 0 0 0 0 0 4.1144 2.8160 -2.7265 C 0 0 0 0 0 0 4.6937 0.0991 -2.4986 C 0 0 0 0 0 0 5.1052 2.3851 -1.8411 C 0 0 0 0 0 0 9.3202 0.3515 -0.0512 C 0 0 0 0 0 0 9.6152 -0.6846 -2.2028 C 0 0 0 0 0 0 10.7059 0.3067 0.1531 C 0 0 0 0 0 0 10.9983 -0.7304 -2.0024 C 0 0 0 0 0 0 5.4175 0.3981 1.5944 C 0 0 0 0 0 0 5.9806 -0.3501 0.3801 C 0 0 0 0 0 0 4.1775 1.1153 1.2999 N 0 0 0 0 0 0 7.4419 -0.1683 -1.5607 O 0 0 0 0 0 0 8.7684 -0.1391 -1.2338 C 0 0 0 0 0 0 5.4063 1.0195 -1.7106 C 0 0 0 0 0 0 11.5606 -0.2401 -0.8161 C 0 0 0 0 0 0 6.4997 0.5647 -0.7498 C 0 0 0 0 0 0 13.0563 -0.2653 -0.6012 C 0 0 0 0 0 0 2.7170 2.2787 2.2481 H 0 0 0 0 0 0 3.3992 1.0042 3.2702 H 0 0 0 0 0 0 4.3414 2.4768 2.9119 H 0 0 0 0 0 0 2.6423 2.2268 -4.1858 H 0 0 0 0 0 0 3.1599 -0.1926 -3.9868 H 0 0 0 0 0 0 3.8890 3.8773 -2.8141 H 0 0 0 0 0 0 4.9129 -0.9658 -2.4319 H 0 0 0 0 0 0 5.6377 3.1264 -1.2466 H 0 0 0 0 0 0 8.7100 0.7688 0.7443 H 0 0 0 0 0 0 9.1987 -1.0757 -3.1299 H 0 0 0 0 0 0 11.1161 0.7003 1.0835 H 0 0 0 0 0 0 11.6342 -1.1541 -2.7793 H 0 0 0 0 0 0 6.1753 1.0980 1.9668 H 0 0 0 0 0 0 5.2344 -0.3377 2.3875 H 0 0 0 0 0 0 6.8077 -0.9740 0.7435 H 0 0 0 0 0 0 5.2390 -1.0659 0.0032 H 0 0 0 0 0 0 3.4842 0.4492 0.9408 H 0 0 0 0 0 0 6.9767 1.4620 -0.3374 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 313.466583 > 1 > 0.008998 > 1 > 18.566803 > 53 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.7866 1.9102 2.0386 C 0 0 0 0 0 0 13.4758 -0.9263 -2.0310 F 0 0 0 0 0 0 13.2063 1.2248 -1.8829 F 0 0 0 0 0 0 13.5497 0.0466 -0.0857 F 0 0 0 0 0 0 4.6944 2.2304 -3.5362 C 0 0 0 0 0 0 4.7367 0.8380 -3.5178 C 0 0 0 0 0 0 5.1860 2.9549 -2.4523 C 0 0 0 0 0 0 5.2725 0.1691 -2.4153 C 0 0 0 0 0 0 5.7219 2.2874 -1.3487 C 0 0 0 0 0 0 9.4615 -1.6153 -0.9190 C 0 0 0 0 0 0 9.1621 0.7646 -0.7396 C 0 0 0 0 0 0 10.8372 -1.4394 -1.0974 C 0 0 0 0 0 0 10.5403 0.9451 -0.9184 C 0 0 0 0 0 0 4.5259 0.2755 1.7150 C 0 0 0 0 0 0 5.3189 -0.5896 0.7281 C 0 0 0 0 0 0 3.5708 1.1669 1.0580 N 0 0 0 0 0 0 7.2980 -0.8385 -0.5774 O 0 0 0 0 0 0 8.6166 -0.5175 -0.7321 C 0 0 0 0 0 0 5.7746 0.8848 -1.3153 C 0 0 0 0 0 0 11.3932 -0.1531 -1.1057 C 0 0 0 0 0 0 6.3700 0.1687 -0.1125 C 0 0 0 0 0 0 12.8815 0.0448 -1.2761 C 0 0 0 0 0 0 2.0879 2.5722 1.5179 H 0 0 0 0 0 0 2.2035 1.2399 2.6782 H 0 0 0 0 0 0 3.4298 2.5363 2.6653 H 0 0 0 0 0 0 4.2766 2.7515 -4.3953 H 0 0 0 0 0 0 4.3530 0.2706 -4.3636 H 0 0 0 0 0 0 5.1500 4.0426 -2.4639 H 0 0 0 0 0 0 5.3017 -0.9198 -2.4203 H 0 0 0 0 0 0 6.0928 2.8721 -0.5081 H 0 0 0 0 0 0 9.0496 -2.6235 -0.9217 H 0 0 0 0 0 0 8.5509 1.6538 -0.6215 H 0 0 0 0 0 0 11.4720 -2.3147 -1.2324 H 0 0 0 0 0 0 10.9451 1.9574 -0.9164 H 0 0 0 0 0 0 5.2254 0.8585 2.3260 H 0 0 0 0 0 0 3.9854 -0.3986 2.3914 H 0 0 0 0 0 0 5.8457 -1.3496 1.3227 H 0 0 0 0 0 0 4.6352 -1.1589 0.0847 H 0 0 0 0 0 0 2.9311 0.6059 0.4843 H 0 0 0 0 0 0 6.8829 0.8696 0.5575 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 314.244202 > 1 > 0.014022 > 1 > 19.344421 > 54 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4956 -0.6806 0.7822 C 0 0 0 0 0 0 13.4483 0.7594 -1.7180 F 0 0 0 0 0 0 13.5743 -1.1305 -0.6532 F 0 0 0 0 0 0 12.9095 -1.0930 -2.7252 F 0 0 0 0 0 0 4.5108 1.9163 -3.5853 C 0 0 0 0 0 0 4.9166 0.6273 -3.2473 C 0 0 0 0 0 0 4.7970 2.9805 -2.7333 C 0 0 0 0 0 0 5.6097 0.4007 -2.0564 C 0 0 0 0 0 0 5.4892 2.7560 -1.5417 C 0 0 0 0 0 0 9.4179 -1.1131 0.0948 C 0 0 0 0 0 0 9.2738 0.9778 -1.0889 C 0 0 0 0 0 0 10.7520 -1.2546 -0.2990 C 0 0 0 0 0 0 10.6102 0.8390 -1.4855 C 0 0 0 0 0 0 4.6813 0.1072 1.4227 C 0 0 0 0 0 0 5.7023 1.2537 1.3531 C 0 0 0 0 0 0 3.4127 0.4555 0.7688 N 0 0 0 0 0 0 7.3825 0.0135 0.1574 O 0 0 0 0 0 0 8.6755 0.0074 -0.2866 C 0 0 0 0 0 0 5.9067 1.4625 -1.1865 C 0 0 0 0 0 0 11.3683 -0.2725 -1.0869 C 0 0 0 0 0 0 6.6440 1.2499 0.1275 C 0 0 0 0 0 0 12.8023 -0.4304 -1.5364 C 0 0 0 0 0 0 1.5579 -0.3950 0.2957 H 0 0 0 0 0 0 2.9100 -1.5364 0.2394 H 0 0 0 0 0 0 2.2579 -0.9844 1.8066 H 0 0 0 0 0 0 3.9706 2.0916 -4.5135 H 0 0 0 0 0 0 4.6924 -0.2051 -3.9117 H 0 0 0 0 0 0 4.4795 3.9879 -2.9958 H 0 0 0 0 0 0 5.9108 -0.6168 -1.8114 H 0 0 0 0 0 0 5.7000 3.6014 -0.8875 H 0 0 0 0 0 0 8.9585 -1.8870 0.7077 H 0 0 0 0 0 0 8.7296 1.8491 -1.4425 H 0 0 0 0 0 0 11.3077 -2.1383 0.0135 H 0 0 0 0 0 0 11.0570 1.6077 -2.1163 H 0 0 0 0 0 0 4.4708 -0.0905 2.4810 H 0 0 0 0 0 0 5.1025 -0.8109 0.9979 H 0 0 0 0 0 0 5.1940 2.2225 1.4429 H 0 0 0 0 0 0 6.3387 1.1599 2.2444 H 0 0 0 0 0 0 3.5998 0.7024 -0.2098 H 0 0 0 0 0 0 7.3360 2.0891 0.2837 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 314.326294 > 1 > 0.004401 > 1 > 19.426514 > 55 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5248 -0.5922 0.9256 C 0 0 0 0 0 0 13.0619 0.0665 -2.7683 F 0 0 0 0 0 0 13.6700 0.2117 -0.6838 F 0 0 0 0 0 0 13.2205 -1.7305 -1.5569 F 0 0 0 0 0 0 4.4699 1.6799 -3.6496 C 0 0 0 0 0 0 4.7561 2.8086 -2.8852 C 0 0 0 0 0 0 4.8902 0.4239 -3.2181 C 0 0 0 0 0 0 5.4629 2.6818 -1.6878 C 0 0 0 0 0 0 5.5979 0.2949 -2.0212 C 0 0 0 0 0 0 9.4402 -1.0232 0.1848 C 0 0 0 0 0 0 9.2660 0.9749 -1.1459 C 0 0 0 0 0 0 10.7689 -1.1870 -0.2185 C 0 0 0 0 0 0 10.5968 0.8136 -1.5523 C 0 0 0 0 0 0 4.7099 0.2606 1.4795 C 0 0 0 0 0 0 5.7194 1.4070 1.3112 C 0 0 0 0 0 0 3.4311 0.5473 0.8155 N 0 0 0 0 0 0 7.3989 0.0936 0.1955 O 0 0 0 0 0 0 8.6847 0.0615 -0.2677 C 0 0 0 0 0 0 5.8952 1.4227 -1.2390 C 0 0 0 0 0 0 11.3623 -0.2715 -1.0987 C 0 0 0 0 0 0 6.6483 1.3175 0.0791 C 0 0 0 0 0 0 12.8042 -0.4298 -1.5220 C 0 0 0 0 0 0 1.5794 -0.3524 0.4295 H 0 0 0 0 0 0 2.9414 -1.4832 0.4448 H 0 0 0 0 0 0 2.3010 -0.8191 1.9728 H 0 0 0 0 0 0 3.9183 1.7791 -4.5824 H 0 0 0 0 0 0 4.4273 3.7904 -3.2207 H 0 0 0 0 0 0 4.6660 -0.4589 -3.8140 H 0 0 0 0 0 0 5.6735 3.5766 -1.1029 H 0 0 0 0 0 0 5.9102 -0.6984 -1.7022 H 0 0 0 0 0 0 8.9965 -1.7494 0.8641 H 0 0 0 0 0 0 8.7134 1.8189 -1.5492 H 0 0 0 0 0 0 11.3378 -2.0369 0.1575 H 0 0 0 0 0 0 11.0327 1.5424 -2.2360 H 0 0 0 0 0 0 4.5126 0.1423 2.5521 H 0 0 0 0 0 0 5.1350 -0.6837 1.1210 H 0 0 0 0 0 0 5.2030 2.3755 1.3323 H 0 0 0 0 0 0 6.3658 1.3871 2.2000 H 0 0 0 0 0 0 3.6055 0.7206 -0.1811 H 0 0 0 0 0 0 7.3339 2.1721 0.1633 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 314.366730 > 1 > 0.032052 > 4 > 19.466949 > 56 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4515 -0.5024 1.7473 C 0 0 0 0 0 0 13.5253 -1.5027 -1.5764 F 0 0 0 0 0 0 13.7976 0.5574 -0.9411 F 0 0 0 0 0 0 13.4166 -0.9941 0.5368 F 0 0 0 0 0 0 3.1323 1.6423 -3.3072 C 0 0 0 0 0 0 3.7367 0.4054 -3.0953 C 0 0 0 0 0 0 3.6872 2.7909 -2.7481 C 0 0 0 0 0 0 4.8975 0.3149 -2.3235 C 0 0 0 0 0 0 4.8469 2.7026 -1.9754 C 0 0 0 0 0 0 9.6226 1.1314 -0.5837 C 0 0 0 0 0 0 9.3272 -1.1399 -1.3173 C 0 0 0 0 0 0 11.0046 0.9154 -0.4947 C 0 0 0 0 0 0 10.7055 -1.3592 -1.2299 C 0 0 0 0 0 0 5.6257 0.4195 1.2668 C 0 0 0 0 0 0 6.4205 1.5653 0.6199 C 0 0 0 0 0 0 4.1752 0.6384 1.1932 N 0 0 0 0 0 0 7.4186 0.1668 -1.1293 O 0 0 0 0 0 0 8.7762 0.1049 -0.9989 C 0 0 0 0 0 0 5.4702 1.4627 -1.7505 C 0 0 0 0 0 0 11.5637 -0.3283 -0.8249 C 0 0 0 0 0 0 6.7269 1.4034 -0.8859 C 0 0 0 0 0 0 13.0517 -0.5626 -0.7059 C 0 0 0 0 0 0 2.3755 -0.3130 1.6865 H 0 0 0 0 0 0 3.6643 -1.4206 1.1904 H 0 0 0 0 0 0 3.7018 -0.6545 2.8020 H 0 0 0 0 0 0 2.2280 1.7111 -3.9086 H 0 0 0 0 0 0 3.3034 -0.4930 -3.5310 H 0 0 0 0 0 0 3.2159 3.7581 -2.9123 H 0 0 0 0 0 0 5.3448 -0.6659 -2.1690 H 0 0 0 0 0 0 5.2626 3.6132 -1.5449 H 0 0 0 0 0 0 9.2537 2.1158 -0.3115 H 0 0 0 0 0 0 8.6791 -1.9543 -1.6380 H 0 0 0 0 0 0 11.6467 1.7318 -0.1630 H 0 0 0 0 0 0 11.1047 -2.3413 -1.4817 H 0 0 0 0 0 0 5.9055 0.3746 2.3266 H 0 0 0 0 0 0 5.9007 -0.5416 0.8178 H 0 0 0 0 0 0 5.9249 2.5264 0.8089 H 0 0 0 0 0 0 7.3774 1.6152 1.1548 H 0 0 0 0 0 0 3.9031 0.7408 0.2089 H 0 0 0 0 0 0 7.3457 2.2419 -1.2294 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 315.787262 > 1 > 0.004844 > 5 > 20.887482 > 57 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4912 -0.3001 1.8666 C 0 0 0 0 0 0 13.6733 0.2903 0.2056 F 0 0 0 0 0 0 13.4026 -1.8024 -0.3131 F 0 0 0 0 0 0 13.6843 -0.3216 -1.8829 F 0 0 0 0 0 0 3.0991 1.4500 -3.3339 C 0 0 0 0 0 0 3.6586 2.6390 -2.8729 C 0 0 0 0 0 0 3.7089 0.2339 -3.0349 C 0 0 0 0 0 0 4.8286 2.6123 -2.1111 C 0 0 0 0 0 0 4.8800 0.2050 -2.2739 C 0 0 0 0 0 0 9.6252 1.1587 -0.6588 C 0 0 0 0 0 0 9.3247 -1.1653 -1.2000 C 0 0 0 0 0 0 11.0076 0.9497 -0.5607 C 0 0 0 0 0 0 10.7034 -1.3776 -1.1034 C 0 0 0 0 0 0 5.6559 0.5869 1.2875 C 0 0 0 0 0 0 6.4384 1.6812 0.5435 C 0 0 0 0 0 0 4.2038 0.7962 1.2166 N 0 0 0 0 0 0 7.4172 0.1532 -1.1063 O 0 0 0 0 0 0 8.7757 0.1014 -0.9795 C 0 0 0 0 0 0 5.4576 1.3943 -1.7992 C 0 0 0 0 0 0 11.5626 -0.3211 -0.7740 C 0 0 0 0 0 0 6.7257 1.4037 -0.9492 C 0 0 0 0 0 0 13.0560 -0.5360 -0.6901 C 0 0 0 0 0 0 2.4139 -0.1184 1.8057 H 0 0 0 0 0 0 3.6997 -1.2581 1.3794 H 0 0 0 0 0 0 3.7559 -0.3697 2.9265 H 0 0 0 0 0 0 2.1867 1.4708 -3.9268 H 0 0 0 0 0 0 3.1831 3.5901 -3.1053 H 0 0 0 0 0 0 3.2719 -0.6961 -3.3939 H 0 0 0 0 0 0 5.2479 3.5541 -1.7580 H 0 0 0 0 0 0 5.3315 -0.7604 -2.0498 H 0 0 0 0 0 0 9.2589 2.1639 -0.4728 H 0 0 0 0 0 0 8.6749 -2.0018 -1.4536 H 0 0 0 0 0 0 11.6531 1.7927 -0.3125 H 0 0 0 0 0 0 11.1018 -2.3752 -1.2862 H 0 0 0 0 0 0 5.9497 0.6248 2.3439 H 0 0 0 0 0 0 5.9281 -0.4053 0.9105 H 0 0 0 0 0 0 5.9420 2.6528 0.6640 H 0 0 0 0 0 0 7.4019 1.7747 1.0602 H 0 0 0 0 0 0 3.9186 0.8217 0.2310 H 0 0 0 0 0 0 7.3378 2.2141 -1.3646 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 315.794525 > 1 > 0.037266 > 3 > 20.894745 > 58 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.0734 -1.0307 2.6340 C 0 0 0 0 0 0 13.2702 -1.0958 -0.1345 F 0 0 0 0 0 0 12.8141 -1.2015 -2.2599 F 0 0 0 0 0 0 13.2952 0.7115 -1.3405 F 0 0 0 0 0 0 4.6400 1.8807 -4.1821 C 0 0 0 0 0 0 4.9201 3.0034 -3.4068 C 0 0 0 0 0 0 4.9131 0.6080 -3.6856 C 0 0 0 0 0 0 5.4749 2.8539 -2.1343 C 0 0 0 0 0 0 5.4682 0.4564 -2.4130 C 0 0 0 0 0 0 9.0854 1.0452 -1.1511 C 0 0 0 0 0 0 9.0623 -0.9528 0.1914 C 0 0 0 0 0 0 10.4506 0.8549 -1.4007 C 0 0 0 0 0 0 10.4249 -1.1454 -0.0556 C 0 0 0 0 0 0 4.2103 0.4633 0.9191 C 0 0 0 0 0 0 5.2754 1.5724 0.8728 C 0 0 0 0 0 0 4.6933 -0.8884 1.2315 N 0 0 0 0 0 0 7.0586 0.2086 -0.0328 O 0 0 0 0 0 0 8.3881 0.1478 -0.3438 C 0 0 0 0 0 0 5.7600 1.5775 -1.6204 C 0 0 0 0 0 0 11.1390 -0.2358 -0.8479 C 0 0 0 0 0 0 6.3569 1.4492 -0.2246 C 0 0 0 0 0 0 12.6061 -0.4506 -1.1389 C 0 0 0 0 0 0 5.3720 -2.0670 2.8203 H 0 0 0 0 0 0 5.9207 -0.3912 2.8976 H 0 0 0 0 0 0 4.2320 -0.8074 3.2975 H 0 0 0 0 0 0 4.2074 1.9973 -5.1739 H 0 0 0 0 0 0 4.7061 3.9983 -3.7930 H 0 0 0 0 0 0 4.6928 -0.2702 -4.2897 H 0 0 0 0 0 0 5.6857 3.7451 -1.5439 H 0 0 0 0 0 0 5.6686 -0.5487 -2.0448 H 0 0 0 0 0 0 8.5996 1.8963 -1.6198 H 0 0 0 0 0 0 8.5265 -1.6704 0.8106 H 0 0 0 0 0 0 10.9757 1.5666 -2.0382 H 0 0 0 0 0 0 10.9259 -2.0119 0.3750 H 0 0 0 0 0 0 3.6969 0.4160 -0.0472 H 0 0 0 0 0 0 3.4347 0.7451 1.6425 H 0 0 0 0 0 0 4.7553 2.5324 0.7566 H 0 0 0 0 0 0 5.7775 1.6177 1.8472 H 0 0 0 0 0 0 5.5310 -1.0623 0.6593 H 0 0 0 0 0 0 7.0473 2.2873 -0.0558 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.217255 > 1 > 0.042627 > 2 > 21.317474 > 59 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.4065 -1.0682 2.6780 C 0 0 0 0 0 0 12.9845 0.5520 -1.9166 F 0 0 0 0 0 0 13.1240 0.2309 0.2313 F 0 0 0 0 0 0 12.9767 -1.4693 -1.1191 F 0 0 0 0 0 0 4.8763 1.7211 -4.6043 C 0 0 0 0 0 0 5.2452 2.7974 -3.7999 C 0 0 0 0 0 0 4.8780 0.4293 -4.0820 C 0 0 0 0 0 0 5.6188 2.5831 -2.4719 C 0 0 0 0 0 0 5.2513 0.2121 -2.7544 C 0 0 0 0 0 0 8.8863 1.0599 -1.0090 C 0 0 0 0 0 0 8.8781 -1.1862 -0.1473 C 0 0 0 0 0 0 10.2805 0.9990 -1.1368 C 0 0 0 0 0 0 10.2693 -1.2507 -0.2730 C 0 0 0 0 0 0 4.9371 1.1738 1.8662 C 0 0 0 0 0 0 4.7426 0.8947 0.3673 C 0 0 0 0 0 0 5.8825 0.3092 2.5794 N 0 0 0 0 0 0 6.8247 -0.1142 -0.3409 O 0 0 0 0 0 0 8.1782 -0.0314 -0.5086 C 0 0 0 0 0 0 5.6342 1.2859 -1.9343 C 0 0 0 0 0 0 10.9879 -0.1582 -0.7772 C 0 0 0 0 0 0 6.0242 1.0731 -0.4751 C 0 0 0 0 0 0 12.4932 -0.2113 -0.8957 C 0 0 0 0 0 0 6.1104 -1.6484 3.2831 H 0 0 0 0 0 0 4.4260 -1.1216 3.1620 H 0 0 0 0 0 0 5.3525 -1.5506 1.6981 H 0 0 0 0 0 0 4.5847 1.8895 -5.6392 H 0 0 0 0 0 0 5.2401 3.8070 -4.2068 H 0 0 0 0 0 0 4.5867 -0.4114 -4.7088 H 0 0 0 0 0 0 5.8983 3.4386 -1.8581 H 0 0 0 0 0 0 5.2433 -0.8037 -2.3613 H 0 0 0 0 0 0 8.3930 1.9752 -1.3214 H 0 0 0 0 0 0 8.3381 -2.0475 0.2430 H 0 0 0 0 0 0 10.8137 1.8663 -1.5269 H 0 0 0 0 0 0 10.7884 -2.1615 0.0242 H 0 0 0 0 0 0 3.9606 1.1369 2.3655 H 0 0 0 0 0 0 5.2901 2.2067 1.9759 H 0 0 0 0 0 0 4.3274 -0.1109 0.2252 H 0 0 0 0 0 0 3.9748 1.5987 0.0180 H 0 0 0 0 0 0 5.9809 0.6727 3.5358 H 0 0 0 0 0 0 6.5637 1.9486 -0.0916 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.681396 > 1 > 0.010696 > 2 > 21.781616 > 60 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0957 0.4939 1.5068 C 0 0 0 0 0 0 13.7485 -0.5499 -1.9355 F 0 0 0 0 0 0 13.6698 0.8249 -0.2545 F 0 0 0 0 0 0 13.5067 -1.3185 0.0862 F 0 0 0 0 0 0 3.3612 1.6905 -3.3806 C 0 0 0 0 0 0 4.1869 2.7061 -2.9034 C 0 0 0 0 0 0 3.5786 0.3734 -2.9825 C 0 0 0 0 0 0 5.2288 2.4066 -2.0231 C 0 0 0 0 0 0 4.6195 0.0715 -2.1022 C 0 0 0 0 0 0 9.4495 0.5970 -0.1039 C 0 0 0 0 0 0 9.5416 -0.9032 -1.9826 C 0 0 0 0 0 0 10.8454 0.5365 0.0044 C 0 0 0 0 0 0 10.9345 -0.9658 -1.8776 C 0 0 0 0 0 0 5.4397 1.1239 1.6708 C 0 0 0 0 0 0 6.1088 0.1475 0.6921 C 0 0 0 0 0 0 4.0766 1.5644 1.3608 N 0 0 0 0 0 0 7.4426 -0.1581 -1.3206 O 0 0 0 0 0 0 8.7909 -0.1167 -1.1042 C 0 0 0 0 0 0 5.4542 1.0853 -1.6026 C 0 0 0 0 0 0 11.6053 -0.2368 -0.8864 C 0 0 0 0 0 0 6.5871 0.7766 -0.6334 C 0 0 0 0 0 0 13.1083 -0.3170 -0.7515 C 0 0 0 0 0 0 2.0946 0.8986 1.3283 H 0 0 0 0 0 0 3.2567 -0.3151 0.7891 H 0 0 0 0 0 0 3.1062 0.0825 2.5211 H 0 0 0 0 0 0 2.5500 1.9253 -4.0670 H 0 0 0 0 0 0 4.0202 3.7348 -3.2178 H 0 0 0 0 0 0 2.9380 -0.4217 -3.3595 H 0 0 0 0 0 0 5.8612 3.2176 -1.6636 H 0 0 0 0 0 0 4.7780 -0.9656 -1.8095 H 0 0 0 0 0 0 8.9173 1.2034 0.6231 H 0 0 0 0 0 0 9.0407 -1.4757 -2.7620 H 0 0 0 0 0 0 11.3391 1.0995 0.7968 H 0 0 0 0 0 0 11.4929 -1.5881 -2.5764 H 0 0 0 0 0 0 6.0664 2.0201 1.7522 H 0 0 0 0 0 0 5.4438 0.6759 2.6727 H 0 0 0 0 0 0 6.9839 -0.2683 1.2090 H 0 0 0 0 0 0 5.4727 -0.7261 0.5081 H 0 0 0 0 0 0 4.0362 1.9068 0.3952 H 0 0 0 0 0 0 7.1226 1.7135 -0.4391 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.738220 > 1 > 0.046123 > 1 > 21.838440 > 61 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.1198 0.6582 1.5411 C 0 0 0 0 0 0 13.6473 -1.5008 -1.0977 F 0 0 0 0 0 0 13.7173 0.6271 -1.5486 F 0 0 0 0 0 0 13.5764 -0.0472 0.5159 F 0 0 0 0 0 0 3.3345 1.5085 -3.4205 C 0 0 0 0 0 0 3.5595 0.2233 -2.9328 C 0 0 0 0 0 0 4.1619 2.5570 -3.0243 C 0 0 0 0 0 0 4.6099 -0.0137 -2.0440 C 0 0 0 0 0 0 5.2132 2.3225 -2.1355 C 0 0 0 0 0 0 9.4567 0.6577 -0.1308 C 0 0 0 0 0 0 9.5344 -0.9797 -1.8919 C 0 0 0 0 0 0 10.8529 0.5999 -0.0246 C 0 0 0 0 0 0 10.9277 -1.0396 -1.7890 C 0 0 0 0 0 0 5.4632 1.3040 1.6368 C 0 0 0 0 0 0 6.1259 0.2625 0.7232 C 0 0 0 0 0 0 4.0958 1.7181 1.3100 N 0 0 0 0 0 0 7.4411 -0.1812 -1.2766 O 0 0 0 0 0 0 8.7905 -0.1287 -1.0696 C 0 0 0 0 0 0 5.4465 1.0346 -1.6253 C 0 0 0 0 0 0 11.6045 -0.2532 -0.8470 C 0 0 0 0 0 0 6.5898 0.7974 -0.6481 C 0 0 0 0 0 0 13.1116 -0.2949 -0.7445 C 0 0 0 0 0 0 2.1157 1.0468 1.3443 H 0 0 0 0 0 0 3.2764 -0.1992 0.8808 H 0 0 0 0 0 0 3.1415 0.3195 2.5818 H 0 0 0 0 0 0 2.5158 1.6927 -4.1135 H 0 0 0 0 0 0 2.9175 -0.5978 -3.2465 H 0 0 0 0 0 0 3.9891 3.5607 -3.4086 H 0 0 0 0 0 0 4.7742 -1.0272 -1.6805 H 0 0 0 0 0 0 5.8467 3.1583 -1.8404 H 0 0 0 0 0 0 8.9310 1.3236 0.5472 H 0 0 0 0 0 0 9.0283 -1.6030 -2.6277 H 0 0 0 0 0 0 11.3534 1.2271 0.7136 H 0 0 0 0 0 0 11.4813 -1.7067 -2.4492 H 0 0 0 0 0 0 6.0878 2.2054 1.6484 H 0 0 0 0 0 0 5.4784 0.9281 2.6679 H 0 0 0 0 0 0 7.0071 -0.1137 1.2598 H 0 0 0 0 0 0 5.4907 -0.6235 0.6075 H 0 0 0 0 0 0 4.0449 1.9912 0.3231 H 0 0 0 0 0 0 7.1245 1.7468 -0.5259 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.785461 > 1 > 0.040204 > 1 > 21.885681 > 62 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4025 0.5203 0.7989 C 0 0 0 0 0 0 13.6526 -1.0599 -0.8794 F 0 0 0 0 0 0 13.1308 -0.1429 -2.7828 F 0 0 0 0 0 0 13.4586 1.0994 -1.0263 F 0 0 0 0 0 0 4.6053 1.9892 -3.5081 C 0 0 0 0 0 0 5.2347 2.8630 -2.6240 C 0 0 0 0 0 0 4.5847 0.6226 -3.2385 C 0 0 0 0 0 0 5.8430 2.3712 -1.4675 C 0 0 0 0 0 0 5.1925 0.1286 -2.0828 C 0 0 0 0 0 0 9.4653 -1.5252 -0.5909 C 0 0 0 0 0 0 9.2450 0.8634 -0.7646 C 0 0 0 0 0 0 10.8304 -1.4311 -0.8789 C 0 0 0 0 0 0 10.6127 0.9620 -1.0539 C 0 0 0 0 0 0 4.5749 0.9466 1.8112 C 0 0 0 0 0 0 5.4587 -0.0912 1.1045 C 0 0 0 0 0 0 3.4492 1.5041 1.0553 N 0 0 0 0 0 0 7.3527 -0.6250 -0.2385 O 0 0 0 0 0 0 8.6658 -0.3805 -0.5232 C 0 0 0 0 0 0 5.8278 0.9967 -1.1798 C 0 0 0 0 0 0 11.4236 -0.1818 -1.1047 C 0 0 0 0 0 0 6.4768 0.4752 0.0906 C 0 0 0 0 0 0 12.8928 -0.0730 -1.4404 C 0 0 0 0 0 0 1.5599 1.0148 0.3054 H 0 0 0 0 0 0 2.7437 -0.2830 0.1402 H 0 0 0 0 0 0 2.0273 0.0873 1.7316 H 0 0 0 0 0 0 4.1313 2.3738 -4.4090 H 0 0 0 0 0 0 5.2512 3.9307 -2.8346 H 0 0 0 0 0 0 4.0951 -0.0609 -3.9296 H 0 0 0 0 0 0 6.3239 3.0733 -0.7875 H 0 0 0 0 0 0 5.1684 -0.9431 -1.8897 H 0 0 0 0 0 0 9.0252 -2.5061 -0.4168 H 0 0 0 0 0 0 8.6683 1.7828 -0.7522 H 0 0 0 0 0 0 11.4280 -2.3411 -0.9258 H 0 0 0 0 0 0 11.0429 1.9456 -1.2439 H 0 0 0 0 0 0 5.2052 1.7839 2.1336 H 0 0 0 0 0 0 4.1858 0.5037 2.7369 H 0 0 0 0 0 0 6.0351 -0.6055 1.8875 H 0 0 0 0 0 0 4.8547 -0.8862 0.6511 H 0 0 0 0 0 0 3.7832 1.8574 0.1526 H 0 0 0 0 0 0 7.0374 1.2651 0.6057 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.805389 > 1 > 0.006347 > 4 > 21.905609 > 63 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4124 0.5899 0.8302 C 0 0 0 0 0 0 13.6545 0.1615 -0.3443 F 0 0 0 0 0 0 13.4007 -1.1953 -2.0268 F 0 0 0 0 0 0 13.1857 0.9472 -2.3189 F 0 0 0 0 0 0 4.5841 1.7911 -3.5743 C 0 0 0 0 0 0 5.2104 2.7258 -2.7527 C 0 0 0 0 0 0 4.5757 0.4450 -3.2154 C 0 0 0 0 0 0 5.8280 2.3158 -1.5695 C 0 0 0 0 0 0 5.1926 0.0327 -2.0329 C 0 0 0 0 0 0 9.2425 0.8852 -0.7945 C 0 0 0 0 0 0 9.4798 -1.4884 -0.4886 C 0 0 0 0 0 0 10.6043 0.9737 -1.1132 C 0 0 0 0 0 0 10.8391 -1.4044 -0.8057 C 0 0 0 0 0 0 4.5855 1.0993 1.8016 C 0 0 0 0 0 0 5.4750 0.0245 1.1604 C 0 0 0 0 0 0 3.4519 1.5968 1.0162 N 0 0 0 0 0 0 7.3679 -0.5810 -0.1532 O 0 0 0 0 0 0 8.6741 -0.3461 -0.4753 C 0 0 0 0 0 0 5.8251 0.9631 -1.1921 C 0 0 0 0 0 0 11.4173 -0.1697 -1.1293 C 0 0 0 0 0 0 6.4840 0.5313 0.1065 C 0 0 0 0 0 0 12.8898 -0.0663 -1.4520 C 0 0 0 0 0 0 1.5636 1.0439 0.3093 H 0 0 0 0 0 0 2.7575 -0.2523 0.2241 H 0 0 0 0 0 0 2.0449 0.2162 1.7911 H 0 0 0 0 0 0 4.1029 2.1120 -4.4961 H 0 0 0 0 0 0 5.2174 3.7775 -3.0330 H 0 0 0 0 0 0 4.0885 -0.2863 -3.8576 H 0 0 0 0 0 0 6.3062 3.0648 -0.9395 H 0 0 0 0 0 0 5.1781 -1.0242 -1.7697 H 0 0 0 0 0 0 8.6626 1.8023 -0.8180 H 0 0 0 0 0 0 9.0499 -2.4590 -0.2455 H 0 0 0 0 0 0 11.0278 1.9486 -1.3558 H 0 0 0 0 0 0 11.4434 -2.3111 -0.8004 H 0 0 0 0 0 0 5.2102 1.9611 2.0652 H 0 0 0 0 0 0 4.2042 0.7151 2.7563 H 0 0 0 0 0 0 6.0589 -0.4326 1.9726 H 0 0 0 0 0 0 4.8757 -0.8034 0.7630 H 0 0 0 0 0 0 3.7790 1.8926 0.0906 H 0 0 0 0 0 0 7.0403 1.3575 0.5663 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 316.862885 > 1 > 0.046821 > 4 > 21.963104 > 64 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5391 -1.5236 1.5893 C 0 0 0 0 0 0 13.3544 0.6169 -1.5783 F 0 0 0 0 0 0 13.3559 -1.1882 -0.3687 F 0 0 0 0 0 0 12.7639 -1.2828 -2.4608 F 0 0 0 0 0 0 4.6473 1.8503 -3.9893 C 0 0 0 0 0 0 4.8963 0.5906 -3.4491 C 0 0 0 0 0 0 4.9929 2.9943 -3.2734 C 0 0 0 0 0 0 5.4934 0.4735 -2.1923 C 0 0 0 0 0 0 5.5899 2.8793 -2.0166 C 0 0 0 0 0 0 9.1827 -0.9269 0.2227 C 0 0 0 0 0 0 9.1749 1.0661 -1.1259 C 0 0 0 0 0 0 10.5214 -1.1578 -0.1089 C 0 0 0 0 0 0 10.5162 0.8378 -1.4606 C 0 0 0 0 0 0 4.2876 0.7157 1.1101 C 0 0 0 0 0 0 5.4599 1.7078 1.0520 C 0 0 0 0 0 0 4.6959 -0.6384 1.4966 N 0 0 0 0 0 0 7.2006 0.2863 0.1245 O 0 0 0 0 0 0 8.5046 0.1896 -0.2738 C 0 0 0 0 0 0 5.8526 1.6163 -1.4603 C 0 0 0 0 0 0 11.2084 -0.2702 -0.9485 C 0 0 0 0 0 0 6.4949 1.5209 -0.0818 C 0 0 0 0 0 0 12.6477 -0.5257 -1.3308 C 0 0 0 0 0 0 3.8712 -2.5258 1.8771 H 0 0 0 0 0 0 2.8255 -1.1751 2.3429 H 0 0 0 0 0 0 3.0298 -1.6092 0.6240 H 0 0 0 0 0 0 4.1816 1.9406 -4.9688 H 0 0 0 0 0 0 4.6234 -0.3039 -4.0058 H 0 0 0 0 0 0 4.7969 3.9789 -3.6940 H 0 0 0 0 0 0 5.6721 -0.5202 -1.7832 H 0 0 0 0 0 0 5.8512 3.7862 -1.4722 H 0 0 0 0 0 0 8.6671 -1.6277 0.8777 H 0 0 0 0 0 0 8.6860 1.9310 -1.5650 H 0 0 0 0 0 0 11.0247 -2.0366 0.2930 H 0 0 0 0 0 0 11.0192 1.5339 -2.1322 H 0 0 0 0 0 0 3.7622 0.6956 0.1495 H 0 0 0 0 0 0 3.5737 1.0945 1.8530 H 0 0 0 0 0 0 5.0323 2.7163 0.9706 H 0 0 0 0 0 0 5.9886 1.6745 2.0145 H 0 0 0 0 0 0 5.1492 -0.5963 2.4165 H 0 0 0 0 0 0 7.2018 2.3542 0.0350 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 317.182190 > 1 > 0.004886 > 5 > 22.282410 > 65 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5780 -1.3761 1.7625 C 0 0 0 0 0 0 13.0108 -1.8326 -1.2333 F 0 0 0 0 0 0 12.9783 -0.1253 -2.5772 F 0 0 0 0 0 0 13.5119 0.1486 -0.4852 F 0 0 0 0 0 0 4.6089 1.6169 -4.0437 C 0 0 0 0 0 0 4.9540 2.8093 -3.4114 C 0 0 0 0 0 0 4.8711 0.3986 -3.4208 C 0 0 0 0 0 0 5.5635 2.7843 -2.1556 C 0 0 0 0 0 0 5.4809 0.3716 -2.1649 C 0 0 0 0 0 0 9.2005 -0.8430 0.2922 C 0 0 0 0 0 0 9.1675 1.0589 -1.1816 C 0 0 0 0 0 0 10.5353 -1.0915 -0.0424 C 0 0 0 0 0 0 10.5048 0.8127 -1.5196 C 0 0 0 0 0 0 4.3054 0.8303 1.1245 C 0 0 0 0 0 0 5.4697 1.8240 0.9872 C 0 0 0 0 0 0 4.7273 -0.4915 1.5982 N 0 0 0 0 0 0 7.2124 0.3545 0.1422 O 0 0 0 0 0 0 8.5110 0.2359 -0.2677 C 0 0 0 0 0 0 5.8396 1.5640 -1.5166 C 0 0 0 0 0 0 11.2027 -0.2681 -0.9595 C 0 0 0 0 0 0 6.4955 1.5671 -0.1413 C 0 0 0 0 0 0 12.6513 -0.5169 -1.3099 C 0 0 0 0 0 0 3.9202 -2.3540 2.1146 H 0 0 0 0 0 0 2.8691 -0.9817 2.4977 H 0 0 0 0 0 0 3.0603 -1.5306 0.8104 H 0 0 0 0 0 0 4.1333 1.6370 -5.0224 H 0 0 0 0 0 0 4.7475 3.7616 -3.8965 H 0 0 0 0 0 0 4.5987 -0.5335 -3.9122 H 0 0 0 0 0 0 5.8241 3.7279 -1.6773 H 0 0 0 0 0 0 5.6698 -0.5907 -1.6904 H 0 0 0 0 0 0 8.6979 -1.4983 1.0022 H 0 0 0 0 0 0 8.6717 1.8962 -1.6644 H 0 0 0 0 0 0 11.0502 -1.9350 0.4166 H 0 0 0 0 0 0 10.9994 1.4719 -2.2333 H 0 0 0 0 0 0 3.7711 0.7413 0.1727 H 0 0 0 0 0 0 3.5958 1.2541 1.8469 H 0 0 0 0 0 0 5.0340 2.8217 0.8414 H 0 0 0 0 0 0 6.0076 1.8602 1.9445 H 0 0 0 0 0 0 5.1891 -0.3837 2.5085 H 0 0 0 0 0 0 7.1973 2.4112 -0.0882 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 317.248138 > 1 > 0.024760 > 2 > 22.348358 > 66 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.7617 1.7515 2.6803 C 0 0 0 0 0 0 13.0296 0.9999 -1.6934 F 0 0 0 0 0 0 13.1113 0.3571 0.3842 F 0 0 0 0 0 0 13.2282 -1.1111 -1.2180 F 0 0 0 0 0 0 4.7478 1.9490 -4.4041 C 0 0 0 0 0 0 4.9450 2.8449 -3.3553 C 0 0 0 0 0 0 4.9605 0.5865 -4.2044 C 0 0 0 0 0 0 5.3581 2.3793 -2.1055 C 0 0 0 0 0 0 5.3737 0.1184 -2.9556 C 0 0 0 0 0 0 8.8643 0.8969 -0.9792 C 0 0 0 0 0 0 9.0866 -1.4449 -0.4711 C 0 0 0 0 0 0 10.2597 1.0129 -1.0271 C 0 0 0 0 0 0 10.4795 -1.3327 -0.5178 C 0 0 0 0 0 0 5.0925 -0.3909 1.7111 C 0 0 0 0 0 0 4.7834 0.0303 0.2663 C 0 0 0 0 0 0 4.8210 0.6378 2.7273 N 0 0 0 0 0 0 6.9306 -0.5862 -0.6238 O 0 0 0 0 0 0 8.2716 -0.3317 -0.6927 C 0 0 0 0 0 0 5.5853 1.0101 -1.8919 C 0 0 0 0 0 0 11.0838 -0.1006 -0.8033 C 0 0 0 0 0 0 6.0176 0.5220 -0.5154 C 0 0 0 0 0 0 12.5885 0.0334 -0.8347 C 0 0 0 0 0 0 5.6087 2.3885 3.5575 H 0 0 0 0 0 0 6.8012 1.4090 2.6934 H 0 0 0 0 0 0 5.5897 2.3786 1.8014 H 0 0 0 0 0 0 4.4253 2.3129 -5.3777 H 0 0 0 0 0 0 4.7750 3.9088 -3.5099 H 0 0 0 0 0 0 4.8031 -0.1141 -5.0223 H 0 0 0 0 0 0 5.5014 3.0955 -1.2972 H 0 0 0 0 0 0 5.5309 -0.9506 -2.8175 H 0 0 0 0 0 0 8.2778 1.7873 -1.1853 H 0 0 0 0 0 0 8.6376 -2.4128 -0.2534 H 0 0 0 0 0 0 10.7020 1.9843 -1.2488 H 0 0 0 0 0 0 11.0906 -2.2156 -0.3321 H 0 0 0 0 0 0 6.1115 -0.7797 1.8188 H 0 0 0 0 0 0 4.4256 -1.2288 1.9505 H 0 0 0 0 0 0 4.3747 -0.8520 -0.2468 H 0 0 0 0 0 0 3.9866 0.7855 0.2545 H 0 0 0 0 0 0 4.9171 0.1912 3.6492 H 0 0 0 0 0 0 6.4834 1.3395 0.0439 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 317.499512 > 1 > 0.030286 > 1 > 22.599731 > 67 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7803 -0.8930 2.2711 C 0 0 0 0 0 0 13.4739 0.2874 0.4046 F 0 0 0 0 0 0 13.1609 -1.8227 -0.0093 F 0 0 0 0 0 0 13.5416 -0.4394 -1.6457 F 0 0 0 0 0 0 3.0944 1.4904 -3.6473 C 0 0 0 0 0 0 3.5590 0.2989 -3.0949 C 0 0 0 0 0 0 3.7634 2.6841 -3.3868 C 0 0 0 0 0 0 4.6951 0.2993 -2.2824 C 0 0 0 0 0 0 4.8992 2.6866 -2.5744 C 0 0 0 0 0 0 9.4869 1.2170 -0.6586 C 0 0 0 0 0 0 9.1367 -1.1254 -1.0763 C 0 0 0 0 0 0 10.8584 0.9763 -0.4982 C 0 0 0 0 0 0 10.5044 -1.3696 -0.9174 C 0 0 0 0 0 0 5.2540 1.1589 1.1008 C 0 0 0 0 0 0 6.2752 1.9983 0.3165 C 0 0 0 0 0 0 5.7597 -0.1660 1.4701 N 0 0 0 0 0 0 7.2666 0.2500 -1.1314 O 0 0 0 0 0 0 8.6178 0.1668 -0.9505 C 0 0 0 0 0 0 5.3845 1.4928 -2.0130 C 0 0 0 0 0 0 11.3826 -0.3196 -0.6182 C 0 0 0 0 0 0 6.6208 1.5311 -1.1154 C 0 0 0 0 0 0 12.8650 -0.5702 -0.4672 C 0 0 0 0 0 0 5.1816 -1.8779 2.5289 H 0 0 0 0 0 0 4.5534 -0.3664 3.2037 H 0 0 0 0 0 0 3.8525 -1.0506 1.7119 H 0 0 0 0 0 0 2.2088 1.4889 -4.2798 H 0 0 0 0 0 0 3.0347 -0.6339 -3.2943 H 0 0 0 0 0 0 3.4001 3.6160 -3.8160 H 0 0 0 0 0 0 5.0339 -0.6425 -1.8521 H 0 0 0 0 0 0 5.4061 3.6317 -2.3817 H 0 0 0 0 0 0 9.1430 2.2404 -0.5418 H 0 0 0 0 0 0 8.4707 -1.9568 -1.3031 H 0 0 0 0 0 0 11.5192 1.8141 -0.2743 H 0 0 0 0 0 0 10.8791 -2.3869 -1.0272 H 0 0 0 0 0 0 4.3240 1.0655 0.5300 H 0 0 0 0 0 0 5.0086 1.7126 2.0163 H 0 0 0 0 0 0 5.8834 3.0230 0.2615 H 0 0 0 0 0 0 7.1941 2.0584 0.9128 H 0 0 0 0 0 0 6.6159 -0.0515 2.0238 H 0 0 0 0 0 0 7.2848 2.2690 -1.5840 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 318.651520 > 1 > 0.045608 > 1 > 23.751740 > 68 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.1346 2.4132 1.9260 C 0 0 0 0 0 0 13.3674 0.8165 0.3733 F 0 0 0 0 0 0 13.3111 -1.3545 0.2324 F 0 0 0 0 0 0 13.7235 -0.1563 -1.5369 F 0 0 0 0 0 0 3.3058 1.7907 -3.6227 C 0 0 0 0 0 0 3.5927 0.4346 -3.4868 C 0 0 0 0 0 0 4.0130 2.7284 -2.8737 C 0 0 0 0 0 0 4.5836 0.0146 -2.5968 C 0 0 0 0 0 0 5.0047 2.3104 -1.9835 C 0 0 0 0 0 0 9.5807 -0.6653 -2.1722 C 0 0 0 0 0 0 9.1811 0.3878 -0.0466 C 0 0 0 0 0 0 10.9545 -0.6914 -1.9129 C 0 0 0 0 0 0 10.5573 0.3631 0.2168 C 0 0 0 0 0 0 4.7823 0.1179 1.1786 C 0 0 0 0 0 0 5.8428 -0.4593 0.2324 C 0 0 0 0 0 0 5.3030 0.9990 2.2286 N 0 0 0 0 0 0 7.3767 -0.1686 -1.6328 O 0 0 0 0 0 0 8.6860 -0.1209 -1.2463 C 0 0 0 0 0 0 5.2981 0.9462 -1.8243 C 0 0 0 0 0 0 11.4612 -0.1673 -0.7162 C 0 0 0 0 0 0 6.3783 0.5056 -0.8422 C 0 0 0 0 0 0 12.9419 -0.2125 -0.4180 C 0 0 0 0 0 0 5.4698 3.0064 2.7826 H 0 0 0 0 0 0 5.7246 2.7228 1.0613 H 0 0 0 0 0 0 4.0825 2.6603 1.7516 H 0 0 0 0 0 0 2.5341 2.1176 -4.3169 H 0 0 0 0 0 0 3.0465 -0.2988 -4.0771 H 0 0 0 0 0 0 3.7941 3.7889 -2.9842 H 0 0 0 0 0 0 4.7995 -1.0499 -2.5164 H 0 0 0 0 0 0 5.5477 3.0644 -1.4154 H 0 0 0 0 0 0 9.2089 -1.0753 -3.1102 H 0 0 0 0 0 0 8.5335 0.8037 0.7195 H 0 0 0 0 0 0 11.6272 -1.1238 -2.6532 H 0 0 0 0 0 0 10.9216 0.7625 1.1636 H 0 0 0 0 0 0 4.3348 -0.7353 1.7038 H 0 0 0 0 0 0 3.9558 0.5802 0.6267 H 0 0 0 0 0 0 6.6779 -0.8559 0.8243 H 0 0 0 0 0 0 5.4210 -1.3495 -0.2537 H 0 0 0 0 0 0 6.2928 0.7990 2.4052 H 0 0 0 0 0 0 6.8037 1.4044 -0.3859 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 318.701447 > 1 > 0.040548 > 3 > 23.801666 > 69 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.2335 -0.7744 3.9028 C 0 0 0 0 0 0 12.4797 -1.5387 0.0872 F 0 0 0 0 0 0 12.3701 -1.2953 -2.0726 F 0 0 0 0 0 0 13.2317 0.2778 -0.8461 F 0 0 0 0 0 0 5.2286 1.3683 -4.8756 C 0 0 0 0 0 0 4.8660 0.2332 -4.1549 C 0 0 0 0 0 0 5.7783 2.4620 -4.2134 C 0 0 0 0 0 0 5.0547 0.1876 -2.7704 C 0 0 0 0 0 0 5.9677 2.4175 -2.8306 C 0 0 0 0 0 0 8.4424 -0.0149 -1.1732 C 0 0 0 0 0 0 9.3992 1.7253 0.1777 C 0 0 0 0 0 0 9.7141 -0.5837 -1.3294 C 0 0 0 0 0 0 10.6701 1.1621 0.0254 C 0 0 0 0 0 0 5.5701 0.2367 1.7416 C 0 0 0 0 0 0 5.4177 0.0300 0.2301 C 0 0 0 0 0 0 5.0749 -0.9467 2.4604 N 0 0 0 0 0 0 7.1102 1.8070 -0.1775 O 0 0 0 0 0 0 8.2759 1.1408 -0.4164 C 0 0 0 0 0 0 5.6182 1.2757 -2.0855 C 0 0 0 0 0 0 10.8438 0.0012 -0.7389 C 0 0 0 0 0 0 5.8240 1.2872 -0.5724 C 0 0 0 0 0 0 12.2092 -0.6269 -0.8922 C 0 0 0 0 0 0 4.8621 -1.6659 4.4174 H 0 0 0 0 0 0 6.2846 -0.6389 4.1777 H 0 0 0 0 0 0 4.6538 0.0813 4.2635 H 0 0 0 0 0 0 5.0800 1.4008 -5.9531 H 0 0 0 0 0 0 4.4326 -0.6217 -4.6711 H 0 0 0 0 0 0 6.0595 3.3525 -4.7723 H 0 0 0 0 0 0 4.7567 -0.7175 -2.2449 H 0 0 0 0 0 0 6.3961 3.2862 -2.3307 H 0 0 0 0 0 0 7.6128 -0.5080 -1.6675 H 0 0 0 0 0 0 9.2887 2.6311 0.7724 H 0 0 0 0 0 0 9.8167 -1.4914 -1.9244 H 0 0 0 0 0 0 11.5240 1.6382 0.5064 H 0 0 0 0 0 0 4.9955 1.1189 2.0473 H 0 0 0 0 0 0 6.6222 0.4092 1.9946 H 0 0 0 0 0 0 6.0141 -0.8379 -0.0725 H 0 0 0 0 0 0 4.3711 -0.2158 0.0061 H 0 0 0 0 0 0 5.6336 -1.7598 2.1724 H 0 0 0 0 0 0 5.1217 2.0630 -0.2324 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 318.838837 > 1 > 0.010740 > 3 > 23.939056 > 70 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.6296 2.1595 2.2368 C 0 0 0 0 0 0 13.3998 -0.8141 -1.8451 F 0 0 0 0 0 0 13.0976 1.3210 -1.5771 F 0 0 0 0 0 0 13.3674 0.0356 0.1582 F 0 0 0 0 0 0 4.7606 2.2838 -3.7711 C 0 0 0 0 0 0 5.1754 2.9744 -2.6346 C 0 0 0 0 0 0 4.8102 0.8921 -3.7945 C 0 0 0 0 0 0 5.6387 2.2738 -1.5188 C 0 0 0 0 0 0 5.2732 0.1902 -2.6799 C 0 0 0 0 0 0 9.3446 -1.6068 -0.9771 C 0 0 0 0 0 0 9.0084 0.7542 -0.6645 C 0 0 0 0 0 0 10.7252 -1.4080 -1.0761 C 0 0 0 0 0 0 10.3915 0.9576 -0.7635 C 0 0 0 0 0 0 3.9260 0.1697 1.0108 C 0 0 0 0 0 0 5.0438 -0.6709 0.3812 C 0 0 0 0 0 0 4.2530 0.7554 2.3153 N 0 0 0 0 0 0 7.1581 -0.8745 -0.6952 O 0 0 0 0 0 0 8.4780 -0.5302 -0.7665 C 0 0 0 0 0 0 5.6927 0.8712 -1.5247 C 0 0 0 0 0 0 11.2656 -0.1189 -0.9773 C 0 0 0 0 0 0 6.1831 0.1140 -0.2988 C 0 0 0 0 0 0 12.7579 0.1025 -1.0615 C 0 0 0 0 0 0 4.7717 2.5504 3.2493 H 0 0 0 0 0 0 5.5663 2.3045 1.6950 H 0 0 0 0 0 0 3.8433 2.7575 1.7651 H 0 0 0 0 0 0 4.4001 2.8310 -4.6399 H 0 0 0 0 0 0 5.1391 4.0621 -2.6165 H 0 0 0 0 0 0 4.4889 0.3510 -4.6825 H 0 0 0 0 0 0 5.9596 2.8377 -0.6449 H 0 0 0 0 0 0 5.3081 -0.8980 -2.7194 H 0 0 0 0 0 0 8.9457 -2.6165 -1.0621 H 0 0 0 0 0 0 8.3836 1.6293 -0.5166 H 0 0 0 0 0 0 11.3763 -2.2675 -1.2333 H 0 0 0 0 0 0 10.7839 1.9711 -0.6768 H 0 0 0 0 0 0 3.0892 -0.5149 1.1981 H 0 0 0 0 0 0 3.5343 0.9159 0.3104 H 0 0 0 0 0 0 5.4742 -1.3366 1.1427 H 0 0 0 0 0 0 4.5886 -1.3558 -0.3478 H 0 0 0 0 0 0 5.0058 0.2234 2.7652 H 0 0 0 0 0 0 6.6196 0.7861 0.4466 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 319.135529 > 1 > 0.019662 > 1 > 24.235748 > 71 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.2291 -0.6997 2.8739 C 0 0 0 0 0 0 12.9053 -1.1878 -1.4881 F 0 0 0 0 0 0 12.7674 0.9611 -1.8035 F 0 0 0 0 0 0 13.0928 0.1703 0.1977 F 0 0 0 0 0 0 5.1476 1.3468 -4.7006 C 0 0 0 0 0 0 4.7388 0.2208 -3.9890 C 0 0 0 0 0 0 5.8513 2.3611 -4.0539 C 0 0 0 0 0 0 5.0325 0.1087 -2.6290 C 0 0 0 0 0 0 6.1466 2.2516 -2.6936 C 0 0 0 0 0 0 8.9025 0.6300 0.4537 C 0 0 0 0 0 0 8.6961 -0.9012 -1.4047 C 0 0 0 0 0 0 10.2883 0.6612 0.2734 C 0 0 0 0 0 0 10.0812 -0.8704 -1.5862 C 0 0 0 0 0 0 4.9626 1.4712 1.8144 C 0 0 0 0 0 0 4.7639 1.0425 0.3523 C 0 0 0 0 0 0 5.8207 0.6149 2.6388 N 0 0 0 0 0 0 6.7539 -0.2267 -0.2379 O 0 0 0 0 0 0 8.1096 -0.1344 -0.4004 C 0 0 0 0 0 0 5.7398 1.1239 -1.9636 C 0 0 0 0 0 0 10.8947 -0.0917 -0.7463 C 0 0 0 0 0 0 6.0650 1.0197 -0.4760 C 0 0 0 0 0 0 12.3907 -0.0400 -0.9552 C 0 0 0 0 0 0 5.8708 -1.2647 3.5574 H 0 0 0 0 0 0 4.2390 -0.6193 3.3342 H 0 0 0 0 0 0 5.1526 -1.2815 1.9512 H 0 0 0 0 0 0 4.9188 1.4336 -5.7610 H 0 0 0 0 0 0 4.1913 -0.5728 -4.4941 H 0 0 0 0 0 0 6.1718 3.2401 -4.6103 H 0 0 0 0 0 0 4.7104 -0.7806 -2.0887 H 0 0 0 0 0 0 6.6988 3.0552 -2.2080 H 0 0 0 0 0 0 8.4555 1.1954 1.2682 H 0 0 0 0 0 0 8.0781 -1.5153 -2.0562 H 0 0 0 0 0 0 10.8970 1.2709 0.9408 H 0 0 0 0 0 0 10.5254 -1.4622 -2.3863 H 0 0 0 0 0 0 3.9804 1.5728 2.2931 H 0 0 0 0 0 0 5.4021 2.4763 1.8170 H 0 0 0 0 0 0 4.2656 0.0661 0.3152 H 0 0 0 0 0 0 4.0648 1.7653 -0.0905 H 0 0 0 0 0 0 5.9344 1.0713 3.5527 H 0 0 0 0 0 0 6.6775 1.8817 -0.1800 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 319.999939 > 1 > 0.032052 > 2 > 25.100159 > 72 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.5862 1.9709 2.6291 C 0 0 0 0 0 0 12.9034 1.2976 -0.2667 F 0 0 0 0 0 0 13.1956 -0.8475 -0.4887 F 0 0 0 0 0 0 12.8763 0.3981 -2.2445 F 0 0 0 0 0 0 5.1124 1.7901 -4.4391 C 0 0 0 0 0 0 5.5975 2.6842 -3.4867 C 0 0 0 0 0 0 4.9295 0.4497 -4.1055 C 0 0 0 0 0 0 5.9006 2.2391 -2.1983 C 0 0 0 0 0 0 5.2314 0.0023 -2.8181 C 0 0 0 0 0 0 8.9180 0.1047 0.4674 C 0 0 0 0 0 0 8.8829 -0.8731 -1.7427 C 0 0 0 0 0 0 10.2909 0.3353 0.3424 C 0 0 0 0 0 0 10.2551 -0.6426 -1.8686 C 0 0 0 0 0 0 4.9852 -0.2512 1.8063 C 0 0 0 0 0 0 4.7574 0.0613 0.3198 C 0 0 0 0 0 0 4.6537 0.8530 2.7200 N 0 0 0 0 0 0 6.8797 -0.7594 -0.4910 O 0 0 0 0 0 0 8.2153 -0.4764 -0.5864 C 0 0 0 0 0 0 5.7226 0.8916 -1.8481 C 0 0 0 0 0 0 10.9736 -0.0240 -0.8320 C 0 0 0 0 0 0 6.0504 0.4237 -0.4353 C 0 0 0 0 0 0 12.4625 0.2045 -0.9572 C 0 0 0 0 0 0 5.3552 2.6963 3.4158 H 0 0 0 0 0 0 6.6223 1.6473 2.7677 H 0 0 0 0 0 0 5.4887 2.4955 1.6748 H 0 0 0 0 0 0 4.8770 2.1384 -5.4429 H 0 0 0 0 0 0 5.7404 3.7313 -3.7474 H 0 0 0 0 0 0 4.5516 -0.2493 -4.8492 H 0 0 0 0 0 0 6.2781 2.9551 -1.4693 H 0 0 0 0 0 0 5.0858 -1.0496 -2.5757 H 0 0 0 0 0 0 8.4155 0.3700 1.3938 H 0 0 0 0 0 0 8.3388 -1.3554 -2.5519 H 0 0 0 0 0 0 10.8306 0.7925 1.1716 H 0 0 0 0 0 0 10.7640 -0.9507 -2.7816 H 0 0 0 0 0 0 5.9978 -0.6225 1.9999 H 0 0 0 0 0 0 4.3081 -1.0727 2.0718 H 0 0 0 0 0 0 4.3214 -0.8381 -0.1370 H 0 0 0 0 0 0 4.0066 0.8547 0.2090 H 0 0 0 0 0 0 4.7022 0.4856 3.6797 H 0 0 0 0 0 0 6.5616 1.2306 0.1018 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 321.952332 > 1 > 0.013069 > 3 > 27.052551 > 73 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0120 -1.4871 1.9921 C 0 0 0 0 0 0 12.2315 -2.1889 -0.7667 F 0 0 0 0 0 0 12.1116 -1.3244 -2.7566 F 0 0 0 0 0 0 13.3056 -0.3511 -1.2194 F 0 0 0 0 0 0 5.1957 1.6019 -4.1447 C 0 0 0 0 0 0 5.6257 0.4198 -3.5467 C 0 0 0 0 0 0 5.1446 2.7769 -3.3996 C 0 0 0 0 0 0 6.0007 0.4091 -2.2008 C 0 0 0 0 0 0 5.5194 2.7683 -2.0546 C 0 0 0 0 0 0 9.2100 1.4713 -1.4968 C 0 0 0 0 0 0 9.3608 0.5299 0.7214 C 0 0 0 0 0 0 10.3015 0.6976 -1.9008 C 0 0 0 0 0 0 10.4529 -0.2442 0.3196 C 0 0 0 0 0 0 4.6107 0.0145 0.9939 C 0 0 0 0 0 0 6.1009 0.3560 0.8830 C 0 0 0 0 0 0 4.4302 -1.1614 1.8578 N 0 0 0 0 0 0 7.6950 2.1603 0.2183 O 0 0 0 0 0 0 8.7198 1.3578 -0.1978 C 0 0 0 0 0 0 5.9445 1.5817 -1.4309 C 0 0 0 0 0 0 10.9274 -0.1805 -1.0010 C 0 0 0 0 0 0 6.3569 1.6238 0.0363 C 0 0 0 0 0 0 12.1229 -0.9995 -1.4298 C 0 0 0 0 0 0 2.9006 -2.3615 2.6406 H 0 0 0 0 0 0 2.4511 -0.6605 2.4401 H 0 0 0 0 0 0 2.5713 -1.7370 1.0216 H 0 0 0 0 0 0 4.9056 1.6080 -5.1935 H 0 0 0 0 0 0 5.6746 -0.4976 -4.1305 H 0 0 0 0 0 0 4.8153 3.7034 -3.8662 H 0 0 0 0 0 0 6.3475 -0.5278 -1.7694 H 0 0 0 0 0 0 5.4800 3.7007 -1.4919 H 0 0 0 0 0 0 8.7499 2.1597 -2.2021 H 0 0 0 0 0 0 9.0206 0.4827 1.7532 H 0 0 0 0 0 0 10.6668 0.7884 -2.9235 H 0 0 0 0 0 0 10.9390 -0.8949 1.0462 H 0 0 0 0 0 0 4.1973 -0.1980 0.0024 H 0 0 0 0 0 0 4.0690 0.8716 1.4117 H 0 0 0 0 0 0 6.5075 0.5256 1.8894 H 0 0 0 0 0 0 6.6503 -0.5032 0.4798 H 0 0 0 0 0 0 4.7978 -0.9416 2.7918 H 0 0 0 0 0 0 5.7193 2.3928 0.4959 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 322.028687 > 1 > 0.002969 > 2 > 27.128906 > 74 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9440 -0.7630 2.6984 C 0 0 0 0 0 0 12.3411 -2.1566 -1.1361 F 0 0 0 0 0 0 12.9052 -0.5370 -2.4757 F 0 0 0 0 0 0 13.4473 -0.4505 -0.3698 F 0 0 0 0 0 0 4.9224 1.1057 -4.3223 C 0 0 0 0 0 0 5.4655 2.3037 -3.8683 C 0 0 0 0 0 0 4.8057 0.0253 -3.4516 C 0 0 0 0 0 0 5.8910 2.4187 -2.5433 C 0 0 0 0 0 0 5.2312 0.1401 -2.1247 C 0 0 0 0 0 0 8.6965 -0.0175 -0.9853 C 0 0 0 0 0 0 9.9222 1.8645 -0.1370 C 0 0 0 0 0 0 9.9048 -0.6835 -1.2344 C 0 0 0 0 0 0 11.1307 1.2052 -0.3831 C 0 0 0 0 0 0 4.5217 0.3626 1.2660 C 0 0 0 0 0 0 5.9957 0.4364 0.8476 C 0 0 0 0 0 0 4.3387 -0.6981 2.2670 N 0 0 0 0 0 0 7.6111 2.0276 -0.1367 O 0 0 0 0 0 0 8.6962 1.2575 -0.4294 C 0 0 0 0 0 0 5.7840 1.3381 -1.6472 C 0 0 0 0 0 0 11.1356 -0.0849 -0.9281 C 0 0 0 0 0 0 6.2540 1.5339 -0.2096 C 0 0 0 0 0 0 12.4358 -0.7965 -1.2204 C 0 0 0 0 0 0 2.8317 -1.5558 3.4444 H 0 0 0 0 0 0 2.6208 0.1784 3.1545 H 0 0 0 0 0 0 2.2827 -1.0023 1.8595 H 0 0 0 0 0 0 4.5904 1.0131 -5.3544 H 0 0 0 0 0 0 5.5589 3.1509 -4.5450 H 0 0 0 0 0 0 4.3822 -0.9131 -3.8055 H 0 0 0 0 0 0 6.3136 3.3659 -2.2076 H 0 0 0 0 0 0 5.1268 -0.7307 -1.4809 H 0 0 0 0 0 0 7.7815 -0.5327 -1.2520 H 0 0 0 0 0 0 9.9429 2.8665 0.2897 H 0 0 0 0 0 0 9.8767 -1.6803 -1.6750 H 0 0 0 0 0 0 12.0684 1.7069 -0.1458 H 0 0 0 0 0 0 3.8881 0.1572 0.3975 H 0 0 0 0 0 0 4.2144 1.3280 1.6863 H 0 0 0 0 0 0 6.6049 0.6545 1.7357 H 0 0 0 0 0 0 6.3296 -0.5442 0.4909 H 0 0 0 0 0 0 4.9174 -0.4782 3.0872 H 0 0 0 0 0 0 5.6674 2.3963 0.1396 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 322.410645 > 1 > 0.009059 > 1 > 27.510864 > 75 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9006 -0.9559 2.5672 C 0 0 0 0 0 0 12.8181 -1.6277 -0.2323 F 0 0 0 0 0 0 12.3698 -1.6114 -2.3618 F 0 0 0 0 0 0 13.4808 0.0318 -1.4745 F 0 0 0 0 0 0 4.9602 1.3458 -4.2996 C 0 0 0 0 0 0 5.5067 2.5081 -3.7642 C 0 0 0 0 0 0 4.8281 0.2123 -3.5018 C 0 0 0 0 0 0 5.9203 2.5342 -2.4306 C 0 0 0 0 0 0 5.2416 0.2381 -2.1663 C 0 0 0 0 0 0 8.6936 -0.0175 -1.0112 C 0 0 0 0 0 0 9.9248 1.7991 -0.0376 C 0 0 0 0 0 0 9.8997 -0.6721 -1.2983 C 0 0 0 0 0 0 11.1312 1.1510 -0.3212 C 0 0 0 0 0 0 4.5001 0.2474 1.2250 C 0 0 0 0 0 0 5.9786 0.3367 0.8260 C 0 0 0 0 0 0 4.2999 -0.8740 2.1540 N 0 0 0 0 0 0 7.6148 1.9751 -0.0380 O 0 0 0 0 0 0 8.6972 1.2199 -0.3761 C 0 0 0 0 0 0 5.7975 1.3987 -1.6073 C 0 0 0 0 0 0 11.1327 -0.0934 -0.9639 C 0 0 0 0 0 0 6.2550 1.4978 -0.1558 C 0 0 0 0 0 0 12.4290 -0.8121 -1.2556 C 0 0 0 0 0 0 2.7754 -1.7941 3.2595 H 0 0 0 0 0 0 2.5794 -0.0434 3.0798 H 0 0 0 0 0 0 2.2459 -1.1359 1.7084 H 0 0 0 0 0 0 4.6376 1.3225 -5.3385 H 0 0 0 0 0 0 5.6122 3.3966 -4.3837 H 0 0 0 0 0 0 4.4018 -0.6982 -3.9195 H 0 0 0 0 0 0 6.3458 3.4546 -2.0305 H 0 0 0 0 0 0 5.1252 -0.6717 -1.5811 H 0 0 0 0 0 0 7.7771 -0.5125 -1.3092 H 0 0 0 0 0 0 9.9484 2.7686 0.4583 H 0 0 0 0 0 0 9.8683 -1.6430 -1.7933 H 0 0 0 0 0 0 12.0699 1.6264 -0.0383 H 0 0 0 0 0 0 3.8737 0.1029 0.3391 H 0 0 0 0 0 0 4.1954 1.1860 1.7035 H 0 0 0 0 0 0 6.5806 0.4927 1.7320 H 0 0 0 0 0 0 6.3091 -0.6215 0.4103 H 0 0 0 0 0 0 4.8719 -0.7116 2.9921 H 0 0 0 0 0 0 5.6712 2.3405 0.2429 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 322.431976 > 1 > 0.017131 > 1 > 27.532196 > 76 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6516 0.5660 0.6834 C 0 0 0 0 0 0 13.5584 -1.0738 -0.6344 F 0 0 0 0 0 0 12.9205 -0.9847 -2.7132 F 0 0 0 0 0 0 13.4083 0.8457 -1.6417 F 0 0 0 0 0 0 4.5290 1.9700 -3.5986 C 0 0 0 0 0 0 4.7983 2.9968 -2.6969 C 0 0 0 0 0 0 4.9131 0.6648 -3.2993 C 0 0 0 0 0 0 5.4539 2.7184 -1.4958 C 0 0 0 0 0 0 5.5686 0.3847 -2.0979 C 0 0 0 0 0 0 9.2221 0.9612 -1.0644 C 0 0 0 0 0 0 9.3930 -1.1619 0.0563 C 0 0 0 0 0 0 10.5662 0.8614 -1.4466 C 0 0 0 0 0 0 10.7348 -1.2646 -0.3232 C 0 0 0 0 0 0 4.7964 -0.1605 1.5744 C 0 0 0 0 0 0 5.6276 1.1144 1.3574 C 0 0 0 0 0 0 3.7218 -0.4240 0.6128 N 0 0 0 0 0 0 7.3347 -0.0784 0.1262 O 0 0 0 0 0 0 8.6329 -0.0451 -0.3004 C 0 0 0 0 0 0 5.8504 1.4072 -1.1791 C 0 0 0 0 0 0 11.3415 -0.2466 -1.0719 C 0 0 0 0 0 0 6.5731 1.1427 0.1351 C 0 0 0 0 0 0 12.7842 -0.3619 -1.5061 C 0 0 0 0 0 0 1.8464 0.2728 0.0023 H 0 0 0 0 0 0 2.2297 0.6314 1.6914 H 0 0 0 0 0 0 2.9912 1.5566 0.3693 H 0 0 0 0 0 0 4.0178 2.1865 -4.5345 H 0 0 0 0 0 0 4.4983 4.0171 -2.9286 H 0 0 0 0 0 0 4.6998 -0.1396 -4.0007 H 0 0 0 0 0 0 5.6569 3.5362 -0.8051 H 0 0 0 0 0 0 5.8508 -0.6442 -1.8799 H 0 0 0 0 0 0 8.6649 1.8318 -1.3988 H 0 0 0 0 0 0 8.9413 -1.9635 0.6387 H 0 0 0 0 0 0 11.0055 1.6580 -2.0474 H 0 0 0 0 0 0 11.3042 -2.1463 -0.0303 H 0 0 0 0 0 0 4.3670 -0.1285 2.5843 H 0 0 0 0 0 0 5.4670 -1.0276 1.5703 H 0 0 0 0 0 0 4.9870 2.0039 1.3711 H 0 0 0 0 0 0 6.2681 1.1994 2.2474 H 0 0 0 0 0 0 3.3156 -1.3403 0.8377 H 0 0 0 0 0 0 7.2526 1.9870 0.3194 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 323.973022 > 1 > 0.024970 > 3 > 29.073242 > 77 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6679 0.6445 0.7284 C 0 0 0 0 0 0 13.6280 0.2693 -0.6270 F 0 0 0 0 0 0 13.2283 -1.6516 -1.5686 F 0 0 0 0 0 0 13.0474 0.1808 -2.7225 F 0 0 0 0 0 0 4.4894 1.7385 -3.6665 C 0 0 0 0 0 0 4.8869 0.4623 -3.2738 C 0 0 0 0 0 0 4.7600 2.8324 -2.8478 C 0 0 0 0 0 0 5.5570 0.2784 -2.0619 C 0 0 0 0 0 0 5.4301 2.6500 -1.6364 C 0 0 0 0 0 0 9.4142 -1.0772 0.1486 C 0 0 0 0 0 0 9.2150 0.9595 -1.1183 C 0 0 0 0 0 0 10.7507 -1.2012 -0.2435 C 0 0 0 0 0 0 10.5536 0.8382 -1.5134 C 0 0 0 0 0 0 4.8279 0.0043 1.6484 C 0 0 0 0 0 0 5.6455 1.2660 1.3274 C 0 0 0 0 0 0 3.7460 -0.3395 0.7210 N 0 0 0 0 0 0 7.3509 -0.0019 0.1714 O 0 0 0 0 0 0 8.6420 0.0066 -0.2773 C 0 0 0 0 0 0 5.8402 1.3694 -1.2260 C 0 0 0 0 0 0 11.3356 -0.2457 -1.0860 C 0 0 0 0 0 0 6.5785 1.2100 0.0964 C 0 0 0 0 0 0 12.7853 -0.3614 -1.4964 C 0 0 0 0 0 0 1.8584 0.2943 0.0801 H 0 0 0 0 0 0 2.2557 0.7823 1.7331 H 0 0 0 0 0 0 2.9955 1.6113 0.3370 H 0 0 0 0 0 0 3.9669 1.8801 -4.6105 H 0 0 0 0 0 0 4.6727 -0.3942 -3.9102 H 0 0 0 0 0 0 4.4495 3.8300 -3.1525 H 0 0 0 0 0 0 5.8495 -0.7290 -1.7700 H 0 0 0 0 0 0 5.6337 3.5191 -1.0115 H 0 0 0 0 0 0 8.9774 -1.8340 0.7983 H 0 0 0 0 0 0 8.6501 1.8049 -1.5008 H 0 0 0 0 0 0 11.3321 -2.0516 0.1116 H 0 0 0 0 0 0 10.9825 1.5975 -2.1676 H 0 0 0 0 0 0 4.4085 0.1087 2.6576 H 0 0 0 0 0 0 5.5061 -0.8552 1.7022 H 0 0 0 0 0 0 4.9971 2.1488 1.2811 H 0 0 0 0 0 0 6.2940 1.4229 2.2017 H 0 0 0 0 0 0 3.3501 -1.2395 1.0185 H 0 0 0 0 0 0 7.2523 2.0711 0.2100 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 324.033539 > 1 > 0.014512 > 2 > 29.133759 > 78 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4809 0.6528 1.4569 C 0 0 0 0 0 0 13.3880 -0.9818 0.5516 F 0 0 0 0 0 0 13.5270 -1.4363 -1.5722 F 0 0 0 0 0 0 13.7631 0.6110 -0.8832 F 0 0 0 0 0 0 3.1016 1.6769 -3.2906 C 0 0 0 0 0 0 3.6573 2.8038 -2.6902 C 0 0 0 0 0 0 3.6922 0.4291 -3.1042 C 0 0 0 0 0 0 4.8050 2.6827 -1.9037 C 0 0 0 0 0 0 4.8405 0.3063 -2.3174 C 0 0 0 0 0 0 9.5765 1.1177 -0.5570 C 0 0 0 0 0 0 9.3217 -1.1370 -1.3534 C 0 0 0 0 0 0 10.9605 0.9185 -0.4579 C 0 0 0 0 0 0 10.7019 -1.3395 -1.2561 C 0 0 0 0 0 0 5.8667 0.1834 1.3720 C 0 0 0 0 0 0 6.3754 1.4524 0.6687 C 0 0 0 0 0 0 4.5196 -0.2744 1.0186 N 0 0 0 0 0 0 7.3922 0.1364 -1.1524 O 0 0 0 0 0 0 8.7491 0.0907 -1.0075 C 0 0 0 0 0 0 5.4154 1.4310 -1.7048 C 0 0 0 0 0 0 11.5408 -0.3082 -0.8140 C 0 0 0 0 0 0 6.6741 1.3413 -0.8432 C 0 0 0 0 0 0 13.0306 -0.5248 -0.6841 C 0 0 0 0 0 0 2.4992 0.2230 1.2337 H 0 0 0 0 0 0 3.5301 0.8312 2.5359 H 0 0 0 0 0 0 3.5388 1.6091 0.9303 H 0 0 0 0 0 0 2.2070 1.7704 -3.9031 H 0 0 0 0 0 0 3.1974 3.7798 -2.8341 H 0 0 0 0 0 0 3.2571 -0.4536 -3.5693 H 0 0 0 0 0 0 5.2242 3.5777 -1.4447 H 0 0 0 0 0 0 5.2763 -0.6818 -2.1778 H 0 0 0 0 0 0 9.1921 2.0908 -0.2670 H 0 0 0 0 0 0 8.6887 -1.9515 -1.7029 H 0 0 0 0 0 0 11.5874 1.7351 -0.0986 H 0 0 0 0 0 0 11.1177 -2.3089 -1.5294 H 0 0 0 0 0 0 5.9137 0.3430 2.4571 H 0 0 0 0 0 0 6.5621 -0.6391 1.1685 H 0 0 0 0 0 0 5.7098 2.3000 0.8696 H 0 0 0 0 0 0 7.3181 1.7055 1.1715 H 0 0 0 0 0 0 4.3575 -1.1715 1.4921 H 0 0 0 0 0 0 7.2732 2.2066 -1.1556 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 324.643890 > 1 > 0.007903 > 1 > 29.744110 > 79 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5113 0.8368 1.4871 C 0 0 0 0 0 0 13.6713 -0.2419 -1.8525 F 0 0 0 0 0 0 13.6316 0.3103 0.2522 F 0 0 0 0 0 0 13.3964 -1.7705 -0.3280 F 0 0 0 0 0 0 3.0704 1.4858 -3.3208 C 0 0 0 0 0 0 3.6319 2.6568 -2.8179 C 0 0 0 0 0 0 3.6651 0.2568 -3.0444 C 0 0 0 0 0 0 4.7897 2.5984 -2.0391 C 0 0 0 0 0 0 4.8234 0.1968 -2.2651 C 0 0 0 0 0 0 9.5798 1.1456 -0.6292 C 0 0 0 0 0 0 9.3179 -1.1668 -1.2353 C 0 0 0 0 0 0 10.9643 0.9535 -0.5235 C 0 0 0 0 0 0 10.6986 -1.3623 -1.1311 C 0 0 0 0 0 0 5.8967 0.3639 1.4089 C 0 0 0 0 0 0 6.3942 1.5743 0.6019 C 0 0 0 0 0 0 4.5460 -0.1212 1.1097 N 0 0 0 0 0 0 7.3904 0.1206 -1.1240 O 0 0 0 0 0 0 8.7483 0.0854 -0.9851 C 0 0 0 0 0 0 5.4044 1.3664 -1.7502 C 0 0 0 0 0 0 11.5395 -0.3032 -0.7650 C 0 0 0 0 0 0 6.6741 1.3453 -0.9003 C 0 0 0 0 0 0 13.0349 -0.4990 -0.6725 C 0 0 0 0 0 0 2.5276 0.3900 1.3107 H 0 0 0 0 0 0 3.5738 1.0993 2.5481 H 0 0 0 0 0 0 3.5608 1.7489 0.8864 H 0 0 0 0 0 0 2.1679 1.5305 -3.9272 H 0 0 0 0 0 0 3.1688 3.6181 -3.0322 H 0 0 0 0 0 0 3.2254 -0.6599 -3.4331 H 0 0 0 0 0 0 5.2134 3.5269 -1.6572 H 0 0 0 0 0 0 5.2625 -0.7771 -2.0538 H 0 0 0 0 0 0 9.1988 2.1413 -0.4237 H 0 0 0 0 0 0 8.6825 -2.0052 -1.5174 H 0 0 0 0 0 0 11.5954 1.7988 -0.2477 H 0 0 0 0 0 0 11.1129 -2.3488 -1.3370 H 0 0 0 0 0 0 5.9571 0.6082 2.4775 H 0 0 0 0 0 0 6.5909 -0.4714 1.2617 H 0 0 0 0 0 0 5.7297 2.4346 0.7442 H 0 0 0 0 0 0 7.3427 1.8670 1.0714 H 0 0 0 0 0 0 4.3915 -0.9785 1.6540 H 0 0 0 0 0 0 7.2676 2.1839 -1.2871 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 324.647369 > 1 > 0.007340 > 3 > 29.747589 > 80 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2103 -1.1444 3.6528 C 0 0 0 0 0 0 12.9545 0.2419 -1.7015 F 0 0 0 0 0 0 12.5602 -1.5051 -0.4712 F 0 0 0 0 0 0 11.8103 -1.4223 -2.5125 F 0 0 0 0 0 0 6.0732 1.6876 -4.6346 C 0 0 0 0 0 0 6.2521 0.4355 -4.0510 C 0 0 0 0 0 0 5.8416 2.8009 -3.8309 C 0 0 0 0 0 0 6.1955 0.2929 -2.6622 C 0 0 0 0 0 0 5.7857 2.6610 -2.4427 C 0 0 0 0 0 0 8.6790 -0.1268 0.4493 C 0 0 0 0 0 0 9.0876 1.7806 -0.9735 C 0 0 0 0 0 0 9.8818 -0.6995 0.0249 C 0 0 0 0 0 0 10.2896 1.2097 -1.3994 C 0 0 0 0 0 0 5.0512 0.0580 1.7415 C 0 0 0 0 0 0 5.3196 -0.0238 0.2344 C 0 0 0 0 0 0 4.4520 -1.1987 2.2126 N 0 0 0 0 0 0 7.1222 1.6961 0.3600 O 0 0 0 0 0 0 8.2690 1.0952 -0.0770 C 0 0 0 0 0 0 5.9550 1.4031 -1.8371 C 0 0 0 0 0 0 10.7015 -0.0381 -0.9046 C 0 0 0 0 0 0 5.9016 1.2975 -0.3140 C 0 0 0 0 0 0 11.9868 -0.6696 -1.3873 C 0 0 0 0 0 0 3.7666 -2.0890 3.9820 H 0 0 0 0 0 0 5.1406 -0.9956 4.2105 H 0 0 0 0 0 0 3.5076 -0.3436 3.9046 H 0 0 0 0 0 0 6.1189 1.7962 -5.7164 H 0 0 0 0 0 0 6.4408 -0.4340 -4.6780 H 0 0 0 0 0 0 5.7072 3.7811 -4.2843 H 0 0 0 0 0 0 6.3547 -0.6961 -2.2374 H 0 0 0 0 0 0 5.6121 3.5461 -1.8312 H 0 0 0 0 0 0 8.0794 -0.6432 1.1936 H 0 0 0 0 0 0 8.7894 2.7545 -1.3550 H 0 0 0 0 0 0 10.1821 -1.6652 0.4310 H 0 0 0 0 0 0 10.9071 1.7466 -2.1189 H 0 0 0 0 0 0 4.3647 0.8889 1.9427 H 0 0 0 0 0 0 5.9853 0.2516 2.2808 H 0 0 0 0 0 0 5.9981 -0.8610 0.0356 H 0 0 0 0 0 0 4.3806 -0.2490 -0.2893 H 0 0 0 0 0 0 5.1111 -1.9650 2.0278 H 0 0 0 0 0 0 5.1767 2.0653 -0.0068 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 324.734253 > 1 > 0.018429 > 1 > 29.834473 > 81 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.1131 -1.5618 2.8141 C 0 0 0 0 0 0 12.0744 -2.0422 -0.8608 F 0 0 0 0 0 0 12.8000 -0.3063 -1.9545 F 0 0 0 0 0 0 13.0011 -0.3946 0.2107 F 0 0 0 0 0 0 5.0392 1.1023 -4.8193 C 0 0 0 0 0 0 5.6379 2.2443 -4.2956 C 0 0 0 0 0 0 4.6890 0.0539 -3.9722 C 0 0 0 0 0 0 5.8884 2.3348 -2.9248 C 0 0 0 0 0 0 4.9390 0.1435 -2.5996 C 0 0 0 0 0 0 8.3985 0.0320 -1.1212 C 0 0 0 0 0 0 9.4237 1.8455 0.0746 C 0 0 0 0 0 0 9.6475 -0.5949 -1.2284 C 0 0 0 0 0 0 10.6723 1.2246 -0.0295 C 0 0 0 0 0 0 5.6643 0.6301 1.8582 C 0 0 0 0 0 0 5.4461 0.2734 0.3811 C 0 0 0 0 0 0 5.2110 -0.4136 2.7899 N 0 0 0 0 0 0 7.1362 1.9768 -0.2798 O 0 0 0 0 0 0 8.2769 1.2517 -0.4620 C 0 0 0 0 0 0 5.5524 1.2818 -2.0533 C 0 0 0 0 0 0 10.7974 -0.0117 -0.6761 C 0 0 0 0 0 0 5.8263 1.4410 -0.5596 C 0 0 0 0 0 0 12.1457 -0.6788 -0.8158 C 0 0 0 0 0 0 5.7689 -2.2719 3.5725 H 0 0 0 0 0 0 6.1359 -2.0880 1.8555 H 0 0 0 0 0 0 7.1304 -1.2613 3.0846 H 0 0 0 0 0 0 4.8429 1.0297 -5.8871 H 0 0 0 0 0 0 5.9096 3.0676 -4.9534 H 0 0 0 0 0 0 4.2174 -0.8386 -4.3801 H 0 0 0 0 0 0 6.3543 3.2396 -2.5346 H 0 0 0 0 0 0 4.6484 -0.6976 -1.9733 H 0 0 0 0 0 0 7.5507 -0.4660 -1.5782 H 0 0 0 0 0 0 9.3497 2.8052 0.5843 H 0 0 0 0 0 0 9.7165 -1.5478 -1.7535 H 0 0 0 0 0 0 11.5469 1.7137 0.3982 H 0 0 0 0 0 0 5.0902 1.5357 2.0873 H 0 0 0 0 0 0 6.7131 0.8744 2.0606 H 0 0 0 0 0 0 6.0233 -0.6217 0.1309 H 0 0 0 0 0 0 4.3892 0.0176 0.2295 H 0 0 0 0 0 0 4.2791 -0.7366 2.5027 H 0 0 0 0 0 0 5.1488 2.2572 -0.2673 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 325.886169 > 1 > 0.005879 > 2 > 30.986389 > 82 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.0904 -1.7679 2.6771 C 0 0 0 0 0 0 13.1973 0.1687 -0.8089 F 0 0 0 0 0 0 12.3727 -1.5972 0.1593 F 0 0 0 0 0 0 12.2814 -1.3966 -2.0057 F 0 0 0 0 0 0 5.0641 1.3304 -4.7976 C 0 0 0 0 0 0 5.6591 2.4404 -4.2055 C 0 0 0 0 0 0 4.7094 0.2349 -4.0144 C 0 0 0 0 0 0 5.9015 2.4517 -2.8303 C 0 0 0 0 0 0 4.9512 0.2452 -2.6374 C 0 0 0 0 0 0 9.4194 1.7864 0.1582 C 0 0 0 0 0 0 8.4007 0.0472 -1.1484 C 0 0 0 0 0 0 10.6685 1.1723 0.0243 C 0 0 0 0 0 0 9.6504 -0.5726 -1.2859 C 0 0 0 0 0 0 5.6483 0.4753 1.8454 C 0 0 0 0 0 0 5.4391 0.2039 0.3489 C 0 0 0 0 0 0 5.1888 -0.6197 2.7129 N 0 0 0 0 0 0 7.1343 1.9407 -0.2025 O 0 0 0 0 0 0 8.2759 1.2270 -0.4211 C 0 0 0 0 0 0 5.5609 1.3503 -2.0229 C 0 0 0 0 0 0 10.8000 -0.0147 -0.7077 C 0 0 0 0 0 0 5.8258 1.4232 -0.5209 C 0 0 0 0 0 0 12.1413 -0.6972 -0.8408 C 0 0 0 0 0 0 5.7411 -2.5201 3.3914 H 0 0 0 0 0 0 6.1192 -2.2384 1.6902 H 0 0 0 0 0 0 7.1060 -1.4840 2.9710 H 0 0 0 0 0 0 4.8741 1.3194 -5.8690 H 0 0 0 0 0 0 5.9343 3.3003 -4.8131 H 0 0 0 0 0 0 4.2407 -0.6327 -4.4758 H 0 0 0 0 0 0 6.3647 3.3326 -2.3858 H 0 0 0 0 0 0 4.6574 -0.6306 -2.0624 H 0 0 0 0 0 0 9.3417 2.7114 0.7279 H 0 0 0 0 0 0 7.5545 -0.4257 -1.6342 H 0 0 0 0 0 0 11.5389 1.6293 0.4941 H 0 0 0 0 0 0 9.7203 -1.4985 -1.8571 H 0 0 0 0 0 0 5.0731 1.3668 2.1225 H 0 0 0 0 0 0 6.6959 0.7069 2.0680 H 0 0 0 0 0 0 6.0175 -0.6758 0.0516 H 0 0 0 0 0 0 4.3831 -0.0419 0.1764 H 0 0 0 0 0 0 4.2587 -0.9251 2.4019 H 0 0 0 0 0 0 5.1471 2.2219 -0.1863 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 325.956024 > 1 > 0.034947 > 1 > 31.056244 > 83 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7955 0.3863 3.7882 C 0 0 0 0 0 0 12.9539 0.1995 -2.0247 F 0 0 0 0 0 0 13.1628 -0.2838 0.0869 F 0 0 0 0 0 0 12.4254 -1.7838 -1.3015 F 0 0 0 0 0 0 5.1723 1.3251 -4.7714 C 0 0 0 0 0 0 5.6286 2.3975 -4.0107 C 0 0 0 0 0 0 4.9224 0.0993 -4.1597 C 0 0 0 0 0 0 5.8376 2.2411 -2.6390 C 0 0 0 0 0 0 5.1308 -0.0585 -2.7862 C 0 0 0 0 0 0 8.5411 -0.1137 -1.2353 C 0 0 0 0 0 0 9.3587 1.5384 0.3040 C 0 0 0 0 0 0 9.8523 -0.5679 -1.4341 C 0 0 0 0 0 0 10.6688 1.0894 0.1096 C 0 0 0 0 0 0 5.6846 -0.4448 1.7103 C 0 0 0 0 0 0 5.5468 -0.4650 0.1823 C 0 0 0 0 0 0 4.6409 0.3776 2.3351 N 0 0 0 0 0 0 7.0715 1.4874 -0.0685 O 0 0 0 0 0 0 8.2845 0.9372 -0.3600 C 0 0 0 0 0 0 5.6016 1.0074 -2.0033 C 0 0 0 0 0 0 10.9305 0.0212 -0.7577 C 0 0 0 0 0 0 5.8248 0.8973 -0.4947 C 0 0 0 0 0 0 12.3446 -0.4554 -0.9935 C 0 0 0 0 0 0 4.0050 0.9982 4.2333 H 0 0 0 0 0 0 4.7179 -0.6226 4.2063 H 0 0 0 0 0 0 5.7557 0.8240 4.0795 H 0 0 0 0 0 0 5.0087 1.4447 -5.8405 H 0 0 0 0 0 0 5.8215 3.3584 -4.4839 H 0 0 0 0 0 0 4.5622 -0.7395 -4.7529 H 0 0 0 0 0 0 6.1914 3.0944 -2.0605 H 0 0 0 0 0 0 4.9225 -1.0325 -2.3485 H 0 0 0 0 0 0 7.7538 -0.6059 -1.7952 H 0 0 0 0 0 0 9.1786 2.3689 0.9853 H 0 0 0 0 0 0 10.0264 -1.3899 -2.1289 H 0 0 0 0 0 0 11.4837 1.5803 0.6409 H 0 0 0 0 0 0 6.6779 -0.0794 1.9934 H 0 0 0 0 0 0 5.6007 -1.4760 2.0753 H 0 0 0 0 0 0 6.2336 -1.2286 -0.1987 H 0 0 0 0 0 0 4.5374 -0.8099 -0.0781 H 0 0 0 0 0 0 3.7254 -0.0340 2.1152 H 0 0 0 0 0 0 5.0645 1.5775 -0.0848 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 326.020599 > 1 > 0.035829 > 5 > 31.120819 > 84 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7676 0.1442 3.7580 C 0 0 0 0 0 0 12.6689 -1.5092 -0.1848 F 0 0 0 0 0 0 12.5619 -0.9261 -2.2787 F 0 0 0 0 0 0 13.2936 0.4838 -0.7960 F 0 0 0 0 0 0 5.1980 1.5411 -4.7361 C 0 0 0 0 0 0 4.9418 0.2847 -4.1930 C 0 0 0 0 0 0 5.6522 2.5697 -3.9161 C 0 0 0 0 0 0 5.1416 0.0525 -2.8289 C 0 0 0 0 0 0 5.8525 2.3389 -2.5535 C 0 0 0 0 0 0 8.5418 -0.0949 -1.2654 C 0 0 0 0 0 0 9.3553 1.4708 0.3638 C 0 0 0 0 0 0 9.8534 -0.5384 -1.4845 C 0 0 0 0 0 0 10.6658 1.0322 0.1496 C 0 0 0 0 0 0 5.6667 -0.5767 1.6437 C 0 0 0 0 0 0 5.5380 -0.5143 0.1160 C 0 0 0 0 0 0 4.6216 0.2141 2.3058 N 0 0 0 0 0 0 7.0696 1.4436 -0.0200 O 0 0 0 0 0 0 8.2832 0.9090 -0.3371 C 0 0 0 0 0 0 5.6101 1.0734 -1.9867 C 0 0 0 0 0 0 10.9317 0.0240 -0.7857 C 0 0 0 0 0 0 5.8239 0.8815 -0.4851 C 0 0 0 0 0 0 12.3411 -0.4718 -1.0094 C 0 0 0 0 0 0 3.9762 0.7337 4.2309 H 0 0 0 0 0 0 4.6847 -0.8855 4.1209 H 0 0 0 0 0 0 5.7273 0.5626 4.0781 H 0 0 0 0 0 0 5.0411 1.7186 -5.7982 H 0 0 0 0 0 0 4.5834 -0.5200 -4.8328 H 0 0 0 0 0 0 5.8500 3.5542 -4.3355 H 0 0 0 0 0 0 4.9285 -0.9432 -2.4455 H 0 0 0 0 0 0 6.2047 3.1589 -1.9277 H 0 0 0 0 0 0 7.7555 -0.5595 -1.8496 H 0 0 0 0 0 0 9.1727 2.2595 1.0925 H 0 0 0 0 0 0 10.0282 -1.3291 -2.2145 H 0 0 0 0 0 0 11.4779 1.4857 0.7170 H 0 0 0 0 0 0 6.6593 -0.2303 1.9518 H 0 0 0 0 0 0 5.5777 -1.6258 1.9522 H 0 0 0 0 0 0 6.2250 -1.2586 -0.3013 H 0 0 0 0 0 0 4.5292 -0.8417 -0.1685 H 0 0 0 0 0 0 3.7063 -0.1822 2.0587 H 0 0 0 0 0 0 5.0631 1.5409 -0.0436 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 326.064880 > 1 > 0.008281 > 1 > 31.165100 > 85 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.7148 -2.2660 1.4328 C 0 0 0 0 0 0 12.1651 -2.1610 -0.5329 F 0 0 0 0 0 0 12.0088 -1.4785 -2.5899 F 0 0 0 0 0 0 13.2274 -0.3706 -1.1672 F 0 0 0 0 0 0 5.0718 1.6027 -4.1654 C 0 0 0 0 0 0 5.4918 0.4294 -3.5434 C 0 0 0 0 0 0 5.0513 2.7972 -3.4504 C 0 0 0 0 0 0 5.8873 0.4471 -2.2034 C 0 0 0 0 0 0 5.4466 2.8169 -2.1114 C 0 0 0 0 0 0 9.3150 0.6789 0.7548 C 0 0 0 0 0 0 9.1242 1.4183 -1.5356 C 0 0 0 0 0 0 10.4012 -0.1281 0.4054 C 0 0 0 0 0 0 10.2100 0.6116 -1.8873 C 0 0 0 0 0 0 4.5614 0.1246 1.0065 C 0 0 0 0 0 0 6.0516 0.4636 0.8727 C 0 0 0 0 0 0 4.3048 -0.9658 1.9615 N 0 0 0 0 0 0 7.6369 2.2542 0.1416 O 0 0 0 0 0 0 8.6569 1.4214 -0.2236 C 0 0 0 0 0 0 5.8621 1.6399 -1.4634 C 0 0 0 0 0 0 10.8528 -0.1824 -0.9235 C 0 0 0 0 0 0 6.2959 1.7142 -0.0036 C 0 0 0 0 0 0 12.0425 -1.0359 -1.2980 C 0 0 0 0 0 0 4.4206 -3.0489 2.1391 H 0 0 0 0 0 0 4.2324 -2.4820 0.4740 H 0 0 0 0 0 0 5.8001 -2.3313 1.3152 H 0 0 0 0 0 0 4.7656 1.5867 -5.2095 H 0 0 0 0 0 0 5.5169 -0.5033 -4.1041 H 0 0 0 0 0 0 4.7299 3.7168 -3.9359 H 0 0 0 0 0 0 6.2262 -0.4844 -1.7546 H 0 0 0 0 0 0 5.4308 3.7639 -1.5725 H 0 0 0 0 0 0 8.9910 0.7234 1.7921 H 0 0 0 0 0 0 8.6530 2.0421 -2.2918 H 0 0 0 0 0 0 10.9006 -0.7112 1.1788 H 0 0 0 0 0 0 10.5580 0.6111 -2.9200 H 0 0 0 0 0 0 4.1126 -0.1140 0.0361 H 0 0 0 0 0 0 4.0364 1.0112 1.3820 H 0 0 0 0 0 0 6.4653 0.6540 1.8721 H 0 0 0 0 0 0 6.6061 -0.3941 0.4770 H 0 0 0 0 0 0 3.2890 -1.0066 2.1191 H 0 0 0 0 0 0 5.6661 2.4940 0.4482 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 326.640137 > 1 > 0.003574 > 2 > 31.740356 > 86 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2743 -1.7476 2.0093 C 0 0 0 0 0 0 12.2300 -2.1909 -1.0016 F 0 0 0 0 0 0 12.8329 -0.6365 -2.4004 F 0 0 0 0 0 0 13.3690 -0.4798 -0.2970 F 0 0 0 0 0 0 4.8427 1.0606 -4.3023 C 0 0 0 0 0 0 5.4084 2.2692 -3.9080 C 0 0 0 0 0 0 4.7178 0.0226 -3.3826 C 0 0 0 0 0 0 5.8482 2.4374 -2.5934 C 0 0 0 0 0 0 5.1577 0.1905 -2.0660 C 0 0 0 0 0 0 8.6308 0.0285 -0.9514 C 0 0 0 0 0 0 9.8924 1.9151 -0.1686 C 0 0 0 0 0 0 9.8257 -0.6717 -1.1690 C 0 0 0 0 0 0 11.0877 1.2217 -0.3835 C 0 0 0 0 0 0 4.4754 0.5723 1.3038 C 0 0 0 0 0 0 5.9509 0.6084 0.8815 C 0 0 0 0 0 0 4.2224 -0.3467 2.4252 N 0 0 0 0 0 0 7.5853 2.1265 -0.1858 O 0 0 0 0 0 0 8.6551 1.3231 -0.4434 C 0 0 0 0 0 0 5.7331 1.4002 -1.6483 C 0 0 0 0 0 0 11.0676 -0.0880 -0.8792 C 0 0 0 0 0 0 6.2194 1.6541 -0.2251 C 0 0 0 0 0 0 12.3536 -0.8373 -1.1380 C 0 0 0 0 0 0 3.9946 -2.3832 2.8555 H 0 0 0 0 0 0 3.5747 -1.9517 1.1922 H 0 0 0 0 0 0 5.2822 -2.0431 1.7050 H 0 0 0 0 0 0 4.4996 0.9266 -5.3262 H 0 0 0 0 0 0 5.5083 3.0834 -4.6232 H 0 0 0 0 0 0 4.2769 -0.9241 -3.6901 H 0 0 0 0 0 0 6.2884 3.3920 -2.3048 H 0 0 0 0 0 0 5.0466 -0.6492 -1.3836 H 0 0 0 0 0 0 7.7064 -0.4767 -1.2044 H 0 0 0 0 0 0 9.9325 2.9320 0.2199 H 0 0 0 0 0 0 9.7784 -1.6835 -1.5724 H 0 0 0 0 0 0 12.0348 1.7123 -0.1608 H 0 0 0 0 0 0 3.8156 0.3330 0.4633 H 0 0 0 0 0 0 4.1899 1.5757 1.6424 H 0 0 0 0 0 0 6.5613 0.8610 1.7594 H 0 0 0 0 0 0 6.2829 -0.3840 0.5631 H 0 0 0 0 0 0 3.2686 -0.1650 2.7655 H 0 0 0 0 0 0 5.6510 2.5419 0.0889 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 327.509674 > 1 > 0.043243 > 2 > 32.609894 > 87 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4403 -1.2728 2.3788 C 0 0 0 0 0 0 11.9947 -2.0857 -1.3179 F 0 0 0 0 0 0 12.3088 -0.4799 -2.7476 F 0 0 0 0 0 0 13.1035 -0.3081 -0.7291 F 0 0 0 0 0 0 5.8541 1.4969 -4.5351 C 0 0 0 0 0 0 6.0658 0.2821 -3.8871 C 0 0 0 0 0 0 5.6900 2.6615 -3.7897 C 0 0 0 0 0 0 6.1098 0.2283 -2.4916 C 0 0 0 0 0 0 5.7342 2.6103 -2.3951 C 0 0 0 0 0 0 9.1298 1.7583 -1.1068 C 0 0 0 0 0 0 8.8098 0.0005 0.5166 C 0 0 0 0 0 0 10.3015 1.1397 -1.5507 C 0 0 0 0 0 0 9.9823 -0.6197 0.0744 C 0 0 0 0 0 0 5.2694 0.2867 1.9859 C 0 0 0 0 0 0 5.4501 0.1002 0.4735 C 0 0 0 0 0 0 4.8331 -0.9396 2.6726 N 0 0 0 0 0 0 7.2575 1.8213 0.3572 O 0 0 0 0 0 0 8.3682 1.1686 -0.0990 C 0 0 0 0 0 0 5.9378 1.3912 -1.7241 C 0 0 0 0 0 0 10.7343 -0.0654 -0.9746 C 0 0 0 0 0 0 5.9922 1.3823 -0.1976 C 0 0 0 0 0 0 12.0130 -0.7249 -1.4368 C 0 0 0 0 0 0 3.1424 -2.1341 2.9852 H 0 0 0 0 0 0 2.7674 -0.4441 2.6218 H 0 0 0 0 0 0 3.3041 -1.5557 1.3313 H 0 0 0 0 0 0 5.8217 1.5362 -5.6221 H 0 0 0 0 0 0 6.2018 -0.6275 -4.4693 H 0 0 0 0 0 0 5.5302 3.6126 -4.2940 H 0 0 0 0 0 0 6.2922 -0.7337 -2.0168 H 0 0 0 0 0 0 5.6117 3.5341 -1.8303 H 0 0 0 0 0 0 8.8133 2.6968 -1.5565 H 0 0 0 0 0 0 8.2600 -0.4342 1.3471 H 0 0 0 0 0 0 10.8789 1.6061 -2.3484 H 0 0 0 0 0 0 10.3126 -1.5380 0.5596 H 0 0 0 0 0 0 4.5712 1.1069 2.1932 H 0 0 0 0 0 0 6.2283 0.5775 2.4290 H 0 0 0 0 0 0 6.1208 -0.7475 0.2953 H 0 0 0 0 0 0 4.4877 -0.1561 0.0137 H 0 0 0 0 0 0 4.8995 -0.7680 3.6847 H 0 0 0 0 0 0 5.2896 2.1704 0.1103 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 331.146149 > 1 > 0.027848 > 1 > 36.246368 > 88 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3579 -1.4007 2.2221 C 0 0 0 0 0 0 12.5901 -1.5628 -0.5916 F 0 0 0 0 0 0 11.7460 -1.4934 -2.5963 F 0 0 0 0 0 0 12.9551 0.1610 -1.8630 F 0 0 0 0 0 0 5.9509 1.7119 -4.4817 C 0 0 0 0 0 0 6.1452 0.4619 -3.8982 C 0 0 0 0 0 0 5.7730 2.8336 -3.6760 C 0 0 0 0 0 0 6.1577 0.3302 -2.5074 C 0 0 0 0 0 0 5.7862 2.7045 -2.2858 C 0 0 0 0 0 0 8.7821 -0.1034 0.4936 C 0 0 0 0 0 0 9.1518 1.7750 -0.9777 C 0 0 0 0 0 0 9.9536 -0.7025 0.0210 C 0 0 0 0 0 0 10.3225 1.1776 -1.4517 C 0 0 0 0 0 0 5.2218 0.1429 1.9487 C 0 0 0 0 0 0 5.4226 0.0438 0.4307 C 0 0 0 0 0 0 4.7524 -1.1138 2.5539 N 0 0 0 0 0 0 7.2526 1.7441 0.4507 O 0 0 0 0 0 0 8.3668 1.1172 -0.0319 C 0 0 0 0 0 0 5.9718 1.4491 -1.6798 C 0 0 0 0 0 0 10.7379 -0.0693 -0.9573 C 0 0 0 0 0 0 5.9943 1.3545 -0.1552 C 0 0 0 0 0 0 11.9881 -0.7294 -1.4911 C 0 0 0 0 0 0 3.0350 -2.2912 2.7710 H 0 0 0 0 0 0 2.6975 -0.5751 2.5063 H 0 0 0 0 0 0 3.2312 -1.6168 1.1577 H 0 0 0 0 0 0 5.9428 1.8121 -5.5652 H 0 0 0 0 0 0 6.2921 -0.4141 -4.5273 H 0 0 0 0 0 0 5.6268 3.8120 -4.1297 H 0 0 0 0 0 0 6.3273 -0.6575 -2.0831 H 0 0 0 0 0 0 5.6538 3.5958 -1.6732 H 0 0 0 0 0 0 8.2100 -0.5985 1.2736 H 0 0 0 0 0 0 8.8510 2.7478 -1.3601 H 0 0 0 0 0 0 10.2575 -1.6670 0.4275 H 0 0 0 0 0 0 10.9130 1.6929 -2.2087 H 0 0 0 0 0 0 4.5360 0.9627 2.1951 H 0 0 0 0 0 0 6.1792 0.3876 2.4221 H 0 0 0 0 0 0 6.0830 -0.8026 0.2126 H 0 0 0 0 0 0 4.4641 -0.1695 -0.0581 H 0 0 0 0 0 0 4.8075 -1.0049 3.5754 H 0 0 0 0 0 0 5.2950 2.1331 0.1828 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 331.174866 > 1 > 0.011142 > 1 > 36.275085 > 89 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.8123 -0.0484 3.5415 C 0 0 0 0 0 0 12.2597 -1.8653 -1.4697 F 0 0 0 0 0 0 12.4520 -0.0974 -2.7184 F 0 0 0 0 0 0 13.1714 -0.0606 -0.6649 F 0 0 0 0 0 0 5.9035 1.6870 -4.5233 C 0 0 0 0 0 0 6.2147 0.4111 -4.0589 C 0 0 0 0 0 0 5.5998 2.7001 -3.6175 C 0 0 0 0 0 0 6.2191 0.1440 -2.6874 C 0 0 0 0 0 0 5.6042 2.4356 -2.2465 C 0 0 0 0 0 0 8.8376 -0.2925 0.4484 C 0 0 0 0 0 0 9.0236 1.6440 -0.9802 C 0 0 0 0 0 0 10.0769 -0.7490 -0.0103 C 0 0 0 0 0 0 10.2621 1.1893 -1.4407 C 0 0 0 0 0 0 5.2382 -0.6419 1.6934 C 0 0 0 0 0 0 5.4914 -0.5108 0.1859 C 0 0 0 0 0 0 4.0355 0.0936 2.1042 N 0 0 0 0 0 0 7.1162 1.3730 0.4181 O 0 0 0 0 0 0 8.2973 0.8838 -0.0648 C 0 0 0 0 0 0 5.9074 1.1512 -1.7601 C 0 0 0 0 0 0 10.7972 -0.0211 -0.9718 C 0 0 0 0 0 0 5.9137 0.9101 -0.2501 C 0 0 0 0 0 0 12.1467 -0.5040 -1.4506 C 0 0 0 0 0 0 2.9094 0.5015 3.8243 H 0 0 0 0 0 0 3.6722 -1.0967 3.8245 H 0 0 0 0 0 0 4.6468 0.3704 4.1130 H 0 0 0 0 0 0 5.9021 1.8927 -5.5919 H 0 0 0 0 0 0 6.4597 -0.3793 -4.7660 H 0 0 0 0 0 0 5.3616 3.6991 -3.9777 H 0 0 0 0 0 0 6.4818 -0.8590 -2.3573 H 0 0 0 0 0 0 5.3715 3.2437 -1.5535 H 0 0 0 0 0 0 8.3127 -0.8596 1.2122 H 0 0 0 0 0 0 8.6291 2.5898 -1.3447 H 0 0 0 0 0 0 10.4843 -1.6756 0.3936 H 0 0 0 0 0 0 10.8113 1.7884 -2.1665 H 0 0 0 0 0 0 6.1094 -0.2816 2.2514 H 0 0 0 0 0 0 5.1122 -1.7058 1.9294 H 0 0 0 0 0 0 6.2660 -1.2375 -0.0833 H 0 0 0 0 0 0 4.5878 -0.8147 -0.3599 H 0 0 0 0 0 0 3.2250 -0.3070 1.6158 H 0 0 0 0 0 0 5.1305 1.5758 0.1375 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 331.495819 > 1 > 0.009679 > 2 > 36.596039 > 90 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7409 -0.2437 3.4687 C 0 0 0 0 0 0 13.0130 0.5046 -1.7198 F 0 0 0 0 0 0 12.7668 -1.3788 -0.6647 F 0 0 0 0 0 0 11.9943 -1.1578 -2.6872 F 0 0 0 0 0 0 6.0069 1.8914 -4.4600 C 0 0 0 0 0 0 6.3003 0.5905 -4.0573 C 0 0 0 0 0 0 5.6859 2.8564 -3.5088 C 0 0 0 0 0 0 6.2692 0.2504 -2.7025 C 0 0 0 0 0 0 5.6553 2.5191 -2.1542 C 0 0 0 0 0 0 9.0399 1.6543 -0.8509 C 0 0 0 0 0 0 8.8042 -0.3966 0.4006 C 0 0 0 0 0 0 10.2787 1.2224 -1.3317 C 0 0 0 0 0 0 10.0438 -0.8306 -0.0789 C 0 0 0 0 0 0 5.1784 -0.7608 1.6068 C 0 0 0 0 0 0 5.4551 -0.5480 0.1129 C 0 0 0 0 0 0 3.9863 -0.0238 2.0450 N 0 0 0 0 0 0 7.1043 1.2909 0.4838 O 0 0 0 0 0 0 8.2896 0.8288 -0.0148 C 0 0 0 0 0 0 5.9399 1.2086 -1.7302 C 0 0 0 0 0 0 10.7959 -0.0263 -0.9510 C 0 0 0 0 0 0 5.9098 0.8869 -0.2354 C 0 0 0 0 0 0 12.1219 -0.5060 -1.4943 C 0 0 0 0 0 0 2.8462 0.3086 3.7720 H 0 0 0 0 0 0 3.5746 -1.3033 3.6887 H 0 0 0 0 0 0 4.5763 0.1228 4.0738 H 0 0 0 0 0 0 6.0330 2.1540 -5.5157 H 0 0 0 0 0 0 6.5588 -0.1625 -4.7996 H 0 0 0 0 0 0 5.4618 3.8747 -3.8207 H 0 0 0 0 0 0 6.5188 -0.7704 -2.4204 H 0 0 0 0 0 0 5.4100 3.2906 -1.4249 H 0 0 0 0 0 0 8.6608 2.6312 -1.1426 H 0 0 0 0 0 0 8.2570 -1.0225 1.1000 H 0 0 0 0 0 0 10.8423 1.8687 -2.0039 H 0 0 0 0 0 0 10.4260 -1.8003 0.2394 H 0 0 0 0 0 0 6.0498 -0.4532 2.1955 H 0 0 0 0 0 0 5.0265 -1.8335 1.7788 H 0 0 0 0 0 0 6.2197 -1.2732 -0.1871 H 0 0 0 0 0 0 4.5543 -0.8026 -0.4618 H 0 0 0 0 0 0 3.1741 -0.3776 1.5242 H 0 0 0 0 0 0 5.1291 1.5438 0.1719 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 331.569550 > 1 > 0.018027 > 1 > 36.669769 > 91 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8919 0.0639 3.8180 C 0 0 0 0 0 0 13.0094 -0.1000 0.0877 F 0 0 0 0 0 0 12.2618 -1.7729 -1.0801 F 0 0 0 0 0 0 12.7007 0.1226 -2.0549 F 0 0 0 0 0 0 5.4863 1.3165 -4.8957 C 0 0 0 0 0 0 5.1658 0.1036 -4.2909 C 0 0 0 0 0 0 5.8533 2.4056 -4.1108 C 0 0 0 0 0 0 5.2124 -0.0239 -2.8994 C 0 0 0 0 0 0 5.9008 2.2794 -2.7210 C 0 0 0 0 0 0 9.1653 1.6424 0.2512 C 0 0 0 0 0 0 8.3342 -0.2101 -1.0318 C 0 0 0 0 0 0 10.4792 1.2066 0.0532 C 0 0 0 0 0 0 9.6493 -0.6515 -1.2338 C 0 0 0 0 0 0 4.9077 -0.1731 1.6314 C 0 0 0 0 0 0 5.1440 -0.3115 0.1188 C 0 0 0 0 0 0 6.1547 -0.1671 2.4010 N 0 0 0 0 0 0 6.8668 1.4877 -0.0048 O 0 0 0 0 0 0 8.0834 0.9406 -0.2910 C 0 0 0 0 0 0 5.5872 1.0603 -2.0906 C 0 0 0 0 0 0 10.7367 0.0464 -0.6881 C 0 0 0 0 0 0 5.6359 0.9861 -0.5643 C 0 0 0 0 0 0 12.1534 -0.4196 -0.9279 C 0 0 0 0 0 0 6.8381 0.0584 4.3677 H 0 0 0 0 0 0 5.4111 1.0334 3.9840 H 0 0 0 0 0 0 5.2614 -0.7269 4.2366 H 0 0 0 0 0 0 5.4489 1.4124 -5.9790 H 0 0 0 0 0 0 4.8777 -0.7488 -4.9038 H 0 0 0 0 0 0 6.1028 3.3556 -4.5793 H 0 0 0 0 0 0 4.9577 -0.9895 -2.4672 H 0 0 0 0 0 0 6.1888 3.1442 -2.1234 H 0 0 0 0 0 0 8.9887 2.5453 0.8341 H 0 0 0 0 0 0 7.5382 -0.7989 -1.4727 H 0 0 0 0 0 0 11.3003 1.7793 0.4832 H 0 0 0 0 0 0 9.8186 -1.5527 -1.8235 H 0 0 0 0 0 0 4.3013 -1.0266 1.9581 H 0 0 0 0 0 0 4.3264 0.7363 1.8267 H 0 0 0 0 0 0 5.8286 -1.1468 -0.0635 H 0 0 0 0 0 0 4.1821 -0.5992 -0.3256 H 0 0 0 0 0 0 6.7488 0.5948 2.0516 H 0 0 0 0 0 0 4.8950 1.7417 -0.2626 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 335.146820 > 1 > 0.024596 > 3 > 40.247040 > 92 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8661 -0.1885 3.7760 C 0 0 0 0 0 0 12.3301 -1.0508 -2.1525 F 0 0 0 0 0 0 13.0773 0.5633 -0.9046 F 0 0 0 0 0 0 12.5500 -1.3482 -0.0080 F 0 0 0 0 0 0 5.5114 1.5426 -4.8572 C 0 0 0 0 0 0 5.8763 2.5861 -4.0117 C 0 0 0 0 0 0 5.1849 0.2992 -4.3217 C 0 0 0 0 0 0 5.9155 2.3837 -2.6306 C 0 0 0 0 0 0 5.2232 0.0953 -2.9391 C 0 0 0 0 0 0 9.1628 1.5759 0.3158 C 0 0 0 0 0 0 8.3329 -0.2021 -1.0694 C 0 0 0 0 0 0 10.4767 1.1500 0.0973 C 0 0 0 0 0 0 9.6481 -0.6332 -1.2922 C 0 0 0 0 0 0 4.8917 -0.3008 1.5751 C 0 0 0 0 0 0 5.1351 -0.3566 0.0583 C 0 0 0 0 0 0 6.1349 -0.3425 2.3497 N 0 0 0 0 0 0 6.8648 1.4399 0.0437 O 0 0 0 0 0 0 8.0816 0.9079 -0.2690 C 0 0 0 0 0 0 5.5957 1.1327 -2.0699 C 0 0 0 0 0 0 10.7358 0.0422 -0.7197 C 0 0 0 0 0 0 5.6355 0.9747 -0.5497 C 0 0 0 0 0 0 12.1499 -0.4389 -0.9445 C 0 0 0 0 0 0 6.8095 -0.2283 4.3290 H 0 0 0 0 0 0 5.3885 0.7725 3.9927 H 0 0 0 0 0 0 5.2303 -0.9984 4.1476 H 0 0 0 0 0 0 5.4805 1.6979 -5.9338 H 0 0 0 0 0 0 6.1305 3.5599 -4.4259 H 0 0 0 0 0 0 4.8986 -0.5176 -4.9820 H 0 0 0 0 0 0 6.2019 3.2138 -1.9849 H 0 0 0 0 0 0 4.9640 -0.8919 -2.5619 H 0 0 0 0 0 0 8.9853 2.4422 0.9515 H 0 0 0 0 0 0 7.5370 -0.7680 -1.5395 H 0 0 0 0 0 0 11.2966 1.6907 0.5690 H 0 0 0 0 0 0 9.8173 -1.5072 -1.9216 H 0 0 0 0 0 0 4.2803 -1.1685 1.8514 H 0 0 0 0 0 0 4.3131 0.5989 1.8174 H 0 0 0 0 0 0 5.8175 -1.1834 -0.1663 H 0 0 0 0 0 0 4.1744 -0.6155 -0.4061 H 0 0 0 0 0 0 6.7338 0.4349 2.0454 H 0 0 0 0 0 0 4.8955 1.7154 -0.2110 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 335.159363 > 1 > 0.046789 > 1 > 40.259583 > 93 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.6383 -2.2601 2.3758 C 0 0 0 0 0 0 12.2751 -1.7162 0.0857 F 0 0 0 0 0 0 12.0761 -1.5722 -2.0766 F 0 0 0 0 0 0 13.1900 -0.0581 -0.9864 F 0 0 0 0 0 0 5.0073 1.0510 -4.5274 C 0 0 0 0 0 0 4.4063 0.3119 -3.5119 C 0 0 0 0 0 0 5.9079 2.0617 -4.2061 C 0 0 0 0 0 0 4.7094 0.5764 -2.1727 C 0 0 0 0 0 0 6.2114 2.3264 -2.8690 C 0 0 0 0 0 0 8.3887 0.2293 -1.0557 C 0 0 0 0 0 0 9.6253 1.9095 0.1309 C 0 0 0 0 0 0 9.5710 -0.5013 -1.2402 C 0 0 0 0 0 0 10.8081 1.1856 -0.0501 C 0 0 0 0 0 0 5.8918 -0.2669 1.0436 C 0 0 0 0 0 0 5.3318 1.1323 0.7824 C 0 0 0 0 0 0 5.1203 -0.9184 2.1158 N 0 0 0 0 0 0 7.3507 2.2594 -0.1097 O 0 0 0 0 0 0 8.4055 1.4377 -0.3659 C 0 0 0 0 0 0 5.6317 1.5763 -1.8275 C 0 0 0 0 0 0 10.7958 -0.0289 -0.7471 C 0 0 0 0 0 0 5.9741 1.9257 -0.3815 C 0 0 0 0 0 0 12.0639 -0.8293 -0.9303 C 0 0 0 0 0 0 5.0504 -2.7279 3.1714 H 0 0 0 0 0 0 5.5703 -2.8957 1.4869 H 0 0 0 0 0 0 6.6793 -2.2224 2.7124 H 0 0 0 0 0 0 4.7683 0.8432 -5.5684 H 0 0 0 0 0 0 3.6935 -0.4723 -3.7613 H 0 0 0 0 0 0 6.3739 2.6480 -4.9957 H 0 0 0 0 0 0 4.2050 -0.0167 -1.4133 H 0 0 0 0 0 0 6.9136 3.1280 -2.6400 H 0 0 0 0 0 0 7.4792 -0.1884 -1.4720 H 0 0 0 0 0 0 9.6610 2.8543 0.6720 H 0 0 0 0 0 0 9.5278 -1.4472 -1.7806 H 0 0 0 0 0 0 11.7398 1.5790 0.3554 H 0 0 0 0 0 0 6.9355 -0.1924 1.3635 H 0 0 0 0 0 0 5.8428 -0.8764 0.1363 H 0 0 0 0 0 0 4.2466 1.0771 0.6247 H 0 0 0 0 0 0 5.4790 1.7179 1.7013 H 0 0 0 0 0 0 4.1438 -1.0073 1.8088 H 0 0 0 0 0 0 5.4823 2.9065 -0.2826 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 337.520508 > 1 > 0.016587 > 2 > 42.620728 > 94 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.0197 -0.1846 3.8342 C 0 0 0 0 0 0 12.0092 -1.7249 -1.7003 F 0 0 0 0 0 0 12.4476 0.2826 -2.4066 F 0 0 0 0 0 0 12.9055 -0.2705 -0.3524 F 0 0 0 0 0 0 6.2729 1.4733 -4.6872 C 0 0 0 0 0 0 5.9999 2.5780 -3.8845 C 0 0 0 0 0 0 6.3621 0.2057 -4.1165 C 0 0 0 0 0 0 5.8127 2.4141 -2.5106 C 0 0 0 0 0 0 6.1746 0.0392 -2.7420 C 0 0 0 0 0 0 8.9264 1.7972 -0.6417 C 0 0 0 0 0 0 8.4567 -0.4235 0.1815 C 0 0 0 0 0 0 10.1877 1.3759 -1.0702 C 0 0 0 0 0 0 9.7190 -0.8468 -0.2458 C 0 0 0 0 0 0 4.4815 -0.2658 1.4868 C 0 0 0 0 0 0 5.0125 -0.3059 0.0459 C 0 0 0 0 0 0 5.5537 -0.3329 2.4839 N 0 0 0 0 0 0 6.8458 1.3511 0.3977 O 0 0 0 0 0 0 8.0521 0.8887 -0.0465 C 0 0 0 0 0 0 5.8905 1.1405 -1.9190 C 0 0 0 0 0 0 10.5938 0.0439 -0.8899 C 0 0 0 0 0 0 5.6912 1.0066 -0.4082 C 0 0 0 0 0 0 11.9653 -0.4100 -1.3325 C 0 0 0 0 0 0 5.8392 -0.2445 4.5568 H 0 0 0 0 0 0 4.5242 0.7827 3.9656 H 0 0 0 0 0 0 4.3122 -0.9863 4.0690 H 0 0 0 0 0 0 6.4207 1.6006 -5.7577 H 0 0 0 0 0 0 5.9355 3.5701 -4.3273 H 0 0 0 0 0 0 6.5828 -0.6572 -4.7421 H 0 0 0 0 0 0 5.6082 3.2922 -1.8987 H 0 0 0 0 0 0 6.2652 -0.9618 -2.3249 H 0 0 0 0 0 0 8.6263 2.8330 -0.7842 H 0 0 0 0 0 0 7.8111 -1.1247 0.7025 H 0 0 0 0 0 0 10.8550 2.0944 -1.5453 H 0 0 0 0 0 0 10.0215 -1.8782 -0.0664 H 0 0 0 0 0 0 3.8171 -1.1269 1.6278 H 0 0 0 0 0 0 3.8792 0.6402 1.6257 H 0 0 0 0 0 0 5.6842 -1.1636 -0.0663 H 0 0 0 0 0 0 4.1550 -0.5024 -0.6122 H 0 0 0 0 0 0 6.2125 0.4363 2.3061 H 0 0 0 0 0 0 4.9624 1.7910 -0.1573 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 338.693878 > 1 > 0.003422 > 2 > 43.794098 > 95 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4088 -0.7005 0.8389 C 0 0 0 0 0 0 12.1325 -2.1649 -1.6167 F 0 0 0 0 0 0 12.1737 -0.6349 -3.1592 F 0 0 0 0 0 0 13.3173 -0.3625 -1.3279 F 0 0 0 0 0 0 5.4231 1.5203 -3.8016 C 0 0 0 0 0 0 5.8943 0.3294 -3.2543 C 0 0 0 0 0 0 5.2659 2.6413 -2.9909 C 0 0 0 0 0 0 6.2050 0.2559 -1.8937 C 0 0 0 0 0 0 5.5769 2.5699 -1.6312 C 0 0 0 0 0 0 9.3154 0.0201 0.6527 C 0 0 0 0 0 0 9.3278 1.6932 -1.0880 C 0 0 0 0 0 0 10.3930 -0.6250 0.0384 C 0 0 0 0 0 0 10.4043 1.0494 -1.7038 C 0 0 0 0 0 0 4.6290 -0.1493 1.5916 C 0 0 0 0 0 0 6.1064 0.0631 1.2314 C 0 0 0 0 0 0 3.7889 -0.4536 0.4341 N 0 0 0 0 0 0 7.7497 1.8390 0.6812 O 0 0 0 0 0 0 8.7637 1.1575 0.0690 C 0 0 0 0 0 0 6.0424 1.3726 -1.0580 C 0 0 0 0 0 0 10.9410 -0.1263 -1.1551 C 0 0 0 0 0 0 6.4011 1.3490 0.4250 C 0 0 0 0 0 0 12.1201 -0.8120 -1.8058 C 0 0 0 0 0 0 1.8046 -0.9203 -0.0467 H 0 0 0 0 0 0 2.3363 -1.5563 1.5178 H 0 0 0 0 0 0 1.9759 0.1806 1.3234 H 0 0 0 0 0 0 5.1829 1.5756 -4.8615 H 0 0 0 0 0 0 6.0258 -0.5455 -3.8881 H 0 0 0 0 0 0 4.9040 3.5750 -3.4172 H 0 0 0 0 0 0 6.5879 -0.6834 -1.5007 H 0 0 0 0 0 0 5.4560 3.4618 -1.0173 H 0 0 0 0 0 0 8.9279 -0.3693 1.5903 H 0 0 0 0 0 0 8.9273 2.6074 -1.5207 H 0 0 0 0 0 0 10.8111 -1.5185 0.5018 H 0 0 0 0 0 0 10.8256 1.4730 -2.6150 H 0 0 0 0 0 0 4.2527 0.7452 2.1025 H 0 0 0 0 0 0 4.5748 -0.9791 2.3075 H 0 0 0 0 0 0 6.6528 0.1272 2.1823 H 0 0 0 0 0 0 6.4997 -0.8281 0.7295 H 0 0 0 0 0 0 4.1489 -1.2969 -0.0262 H 0 0 0 0 0 0 5.7742 2.1209 0.8930 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 341.623169 > 1 > 0.026505 > 1 > 46.723389 > 96 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.3708 -0.7627 0.6580 C 0 0 0 0 0 0 12.9202 -1.5112 -1.0207 F 0 0 0 0 0 0 11.6888 -1.6885 -2.8062 F 0 0 0 0 0 0 12.9258 0.0763 -2.5042 F 0 0 0 0 0 0 5.4908 1.7866 -3.7376 C 0 0 0 0 0 0 5.3328 2.8396 -2.8404 C 0 0 0 0 0 0 5.9389 0.5490 -3.2820 C 0 0 0 0 0 0 5.6197 2.6535 -1.4864 C 0 0 0 0 0 0 6.2255 0.3607 -1.9272 C 0 0 0 0 0 0 9.2878 -0.1243 0.6369 C 0 0 0 0 0 0 9.3493 1.6876 -0.9578 C 0 0 0 0 0 0 10.3678 -0.7303 -0.0121 C 0 0 0 0 0 0 10.4281 1.0832 -1.6084 C 0 0 0 0 0 0 4.5847 -0.3055 1.4881 C 0 0 0 0 0 0 6.0705 -0.0849 1.1698 C 0 0 0 0 0 0 3.7605 -0.5024 0.2965 N 0 0 0 0 0 0 7.7446 1.7075 0.7933 O 0 0 0 0 0 0 8.7611 1.0662 0.1429 C 0 0 0 0 0 0 6.0616 1.4075 -1.0056 C 0 0 0 0 0 0 10.9521 -0.1330 -1.1415 C 0 0 0 0 0 0 6.3948 1.2583 0.4760 C 0 0 0 0 0 0 12.1042 -0.8013 -1.8554 C 0 0 0 0 0 0 1.7789 -0.9009 -0.2520 H 0 0 0 0 0 0 2.2763 -1.6702 1.2631 H 0 0 0 0 0 0 1.9409 0.0816 1.2064 H 0 0 0 0 0 0 5.2694 1.9313 -4.7930 H 0 0 0 0 0 0 4.9890 3.8096 -3.1947 H 0 0 0 0 0 0 6.0711 -0.2729 -3.9831 H 0 0 0 0 0 0 5.4987 3.4938 -0.8036 H 0 0 0 0 0 0 6.5907 -0.6124 -1.6063 H 0 0 0 0 0 0 8.8768 -0.5882 1.5295 H 0 0 0 0 0 0 8.9635 2.6373 -1.3223 H 0 0 0 0 0 0 10.7606 -1.6701 0.3755 H 0 0 0 0 0 0 10.8625 1.5702 -2.4808 H 0 0 0 0 0 0 4.2112 0.5493 2.0648 H 0 0 0 0 0 0 4.5082 -1.1903 2.1326 H 0 0 0 0 0 0 6.6017 -0.1061 2.1312 H 0 0 0 0 0 0 6.4610 -0.9375 0.6029 H 0 0 0 0 0 0 4.1176 -1.3101 -0.2258 H 0 0 0 0 0 0 5.7693 1.9979 0.9955 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 341.719299 > 1 > 0.013979 > 1 > 46.819519 > 97 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.9919 -1.0691 2.6331 C 0 0 0 0 0 0 12.3200 -1.1095 -2.0648 F 0 0 0 0 0 0 13.0929 0.4295 -0.7396 F 0 0 0 0 0 0 12.4269 -1.4743 0.0781 F 0 0 0 0 0 0 5.2308 1.5180 -4.8087 C 0 0 0 0 0 0 4.9852 0.2781 -4.2243 C 0 0 0 0 0 0 5.6071 2.5956 -4.0127 C 0 0 0 0 0 0 5.1155 0.1120 -2.8422 C 0 0 0 0 0 0 5.7382 2.4309 -2.6323 C 0 0 0 0 0 0 9.1846 1.6208 0.3270 C 0 0 0 0 0 0 8.3244 -0.0967 -1.1134 C 0 0 0 0 0 0 10.4845 1.1365 0.1498 C 0 0 0 0 0 0 9.6252 -0.5868 -1.2951 C 0 0 0 0 0 0 4.9524 -0.1542 1.6817 C 0 0 0 0 0 0 5.2187 -0.2587 0.1693 C 0 0 0 0 0 0 6.1153 0.0957 2.5385 N 0 0 0 0 0 0 6.8939 1.5936 -0.0236 O 0 0 0 0 0 0 8.0939 1.0084 -0.2995 C 0 0 0 0 0 0 5.5001 1.1845 -2.0221 C 0 0 0 0 0 0 10.7213 0.0273 -0.6719 C 0 0 0 0 0 0 5.6399 1.0709 -0.5023 C 0 0 0 0 0 0 12.1176 -0.5208 -0.8489 C 0 0 0 0 0 0 7.8181 -0.8416 3.3142 H 0 0 0 0 0 0 6.4599 -1.9390 3.0317 H 0 0 0 0 0 0 7.4328 -1.3311 1.6681 H 0 0 0 0 0 0 5.1283 1.6438 -5.8847 H 0 0 0 0 0 0 4.6907 -0.5657 -4.8460 H 0 0 0 0 0 0 5.7987 3.5668 -4.4650 H 0 0 0 0 0 0 4.9193 -0.8747 -2.4278 H 0 0 0 0 0 0 6.0322 3.2876 -2.0258 H 0 0 0 0 0 0 9.0235 2.4848 0.9703 H 0 0 0 0 0 0 7.5221 -0.6140 -1.6264 H 0 0 0 0 0 0 11.3107 1.6321 0.6586 H 0 0 0 0 0 0 9.7766 -1.4578 -1.9331 H 0 0 0 0 0 0 4.4426 -1.0663 2.0177 H 0 0 0 0 0 0 4.2381 0.6618 1.8467 H 0 0 0 0 0 0 5.9412 -1.0558 -0.0273 H 0 0 0 0 0 0 4.2726 -0.5914 -0.2777 H 0 0 0 0 0 0 5.7712 0.3000 3.4852 H 0 0 0 0 0 0 4.9021 1.8009 -0.1373 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 342.904633 > 1 > 0.026766 > 2 > 48.004852 > 98 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.0904 0.8416 2.6012 C 0 0 0 0 0 0 13.3482 0.4542 -0.8950 F 0 0 0 0 0 0 12.7211 -1.5448 -0.3062 F 0 0 0 0 0 0 12.5670 -0.9206 -2.3853 F 0 0 0 0 0 0 5.0811 1.5711 -4.5752 C 0 0 0 0 0 0 5.5800 2.5922 -3.7721 C 0 0 0 0 0 0 4.8401 0.3140 -4.0267 C 0 0 0 0 0 0 5.8405 2.3532 -2.4211 C 0 0 0 0 0 0 5.1000 0.0737 -2.6742 C 0 0 0 0 0 0 9.4494 1.4523 0.3822 C 0 0 0 0 0 0 8.5813 -0.0745 -1.2562 C 0 0 0 0 0 0 10.7500 1.0066 0.1267 C 0 0 0 0 0 0 9.8830 -0.5249 -1.5165 C 0 0 0 0 0 0 5.8713 -0.6062 1.7623 C 0 0 0 0 0 0 5.6406 -0.5140 0.2449 C 0 0 0 0 0 0 4.6529 -0.5042 2.5812 N 0 0 0 0 0 0 7.1547 1.4516 0.0548 O 0 0 0 0 0 0 8.3553 0.9125 -0.3016 C 0 0 0 0 0 0 5.6144 1.0867 -1.8497 C 0 0 0 0 0 0 10.9833 0.0144 -0.8340 C 0 0 0 0 0 0 5.8937 0.8859 -0.3608 C 0 0 0 0 0 0 12.3822 -0.4890 -1.1026 C 0 0 0 0 0 0 3.3000 0.8893 3.3574 H 0 0 0 0 0 0 4.8422 1.5953 2.8560 H 0 0 0 0 0 0 3.6259 1.0912 1.6438 H 0 0 0 0 0 0 4.8773 1.7550 -5.6282 H 0 0 0 0 0 0 5.7661 3.5772 -4.1957 H 0 0 0 0 0 0 4.4464 -0.4846 -4.6531 H 0 0 0 0 0 0 6.2271 3.1679 -1.8089 H 0 0 0 0 0 0 4.8962 -0.9223 -2.2863 H 0 0 0 0 0 0 9.2924 2.2287 1.1298 H 0 0 0 0 0 0 7.7766 -0.5193 -1.8308 H 0 0 0 0 0 0 11.5802 1.4421 0.6820 H 0 0 0 0 0 0 10.0324 -1.3021 -2.2662 H 0 0 0 0 0 0 6.6309 0.0995 2.1152 H 0 0 0 0 0 0 6.2796 -1.6050 1.9621 H 0 0 0 0 0 0 6.3067 -1.2445 -0.2286 H 0 0 0 0 0 0 4.6233 -0.8509 0.0065 H 0 0 0 0 0 0 4.9124 -0.7438 3.5476 H 0 0 0 0 0 0 5.1553 1.5428 0.1145 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 342.923950 > 1 > 0.002203 > 1 > 48.024170 > 99 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.2802 -0.9893 3.1876 C 0 0 0 0 0 0 12.2087 -1.4049 -2.1403 F 0 0 0 0 0 0 13.2325 0.0608 -0.9052 F 0 0 0 0 0 0 12.3421 -1.7006 0.0116 F 0 0 0 0 0 0 5.0474 1.1195 -4.5923 C 0 0 0 0 0 0 4.4537 0.2992 -3.6367 C 0 0 0 0 0 0 5.9154 2.1305 -4.1920 C 0 0 0 0 0 0 4.7321 0.4826 -2.2787 C 0 0 0 0 0 0 6.1940 2.3144 -2.8361 C 0 0 0 0 0 0 9.5657 1.8199 0.2316 C 0 0 0 0 0 0 8.4303 0.2001 -1.1276 C 0 0 0 0 0 0 10.7783 1.1500 0.0403 C 0 0 0 0 0 0 9.6428 -0.4761 -1.3230 C 0 0 0 0 0 0 5.9135 -0.5527 0.8740 C 0 0 0 0 0 0 5.3141 0.8472 0.7166 C 0 0 0 0 0 0 5.1367 -1.4050 1.7933 N 0 0 0 0 0 0 7.2908 2.1166 -0.0696 O 0 0 0 0 0 0 8.3810 1.3498 -0.3455 C 0 0 0 0 0 0 5.6224 1.4813 -1.8550 C 0 0 0 0 0 0 10.8323 -0.0058 -0.7483 C 0 0 0 0 0 0 5.9335 1.7432 -0.3840 C 0 0 0 0 0 0 12.1330 -0.7489 -0.9445 C 0 0 0 0 0 0 4.7616 -1.7075 3.8307 H 0 0 0 0 0 0 6.3306 -0.9629 3.4948 H 0 0 0 0 0 0 4.8248 -0.0112 3.3665 H 0 0 0 0 0 0 4.8276 0.9748 -5.6482 H 0 0 0 0 0 0 3.7660 -0.4855 -3.9475 H 0 0 0 0 0 0 6.3749 2.7802 -4.9344 H 0 0 0 0 0 0 4.2344 -0.1720 -1.5665 H 0 0 0 0 0 0 6.8703 3.1179 -2.5446 H 0 0 0 0 0 0 9.5498 2.7204 0.8444 H 0 0 0 0 0 0 7.5511 -0.2108 -1.6108 H 0 0 0 0 0 0 11.6810 1.5397 0.5099 H 0 0 0 0 0 0 9.6514 -1.3772 -1.9367 H 0 0 0 0 0 0 6.9514 -0.5015 1.2183 H 0 0 0 0 0 0 5.9182 -1.0606 -0.0947 H 0 0 0 0 0 0 4.2317 0.7686 0.5512 H 0 0 0 0 0 0 5.4444 1.3764 1.6700 H 0 0 0 0 0 0 5.5108 -2.3603 1.7188 H 0 0 0 0 0 0 5.3991 2.6936 -0.2259 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 343.803314 > 1 > 0.030048 > 9 > 48.903534 > 100 > 1 $$$$ CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8653 0.4120 1.0802 C 0 0 0 0 0 0 13.4160 -0.0277 -1.2982 F 0 0 0 0 0 0 12.5407 -2.0140 -1.1416 F 0 0 0 0 0 0 12.3024 -0.8647 -2.9702 F 0 0 0 0 0 0 5.0924 1.8903 -3.8571 C 0 0 0 0 0 0 4.9705 2.8531 -2.8590 C 0 0 0 0 0 0 5.6171 0.6370 -3.5512 C 0 0 0 0 0 0 5.3689 2.5598 -1.5534 C 0 0 0 0 0 0 6.0158 0.3415 -2.2449 C 0 0 0 0 0 0 9.1531 1.3870 -1.2861 C 0 0 0 0 0 0 9.4336 0.1293 0.7555 C 0 0 0 0 0 0 10.3108 0.8019 -1.8066 C 0 0 0 0 0 0 10.5918 -0.4567 0.2372 C 0 0 0 0 0 0 4.7897 -1.0271 0.7154 C 0 0 0 0 0 0 6.2027 -0.4248 0.7308 C 0 0 0 0 0 0 3.8657 -0.4505 1.6987 N 0 0 0 0 0 0 7.6032 1.6333 0.5209 O 0 0 0 0 0 0 8.6976 1.0214 -0.0218 C 0 0 0 0 0 0 5.8880 1.2951 -1.2226 C 0 0 0 0 0 0 11.0364 -0.1381 -1.0565 C 0 0 0 0 0 0 6.3170 1.0266 0.2154 C 0 0 0 0 0 0 12.3018 -0.7528 -1.6088 C 0 0 0 0 0 0 2.1950 0.7996 1.8537 H 0 0 0 0 0 0 3.3164 1.2672 0.5709 H 0 0 0 0 0 0 2.2512 -0.1468 0.3666 H 0 0 0 0 0 0 4.7839 2.1183 -4.8755 H 0 0 0 0 0 0 4.5674 3.8357 -3.0968 H 0 0 0 0 0 0 5.7220 -0.1132 -4.3329 H 0 0 0 0 0 0 5.2721 3.3301 -0.7887 H 0 0 0 0 0 0 6.4378 -0.6414 -2.0459 H 0 0 0 0 0 0 8.6175 2.1289 -1.8739 H 0 0 0 0 0 0 9.1146 -0.1145 1.7663 H 0 0 0 0 0 0 10.6495 1.0896 -2.8016 H 0 0 0 0 0 0 11.1523 -1.1604 0.8522 H 0 0 0 0 0 0 4.8938 -2.0862 0.9818 H 0 0 0 0 0 0 4.3667 -1.0235 -0.2954 H 0 0 0 0 0 0 6.5972 -0.4691 1.7552 H 0 0 0 0 0 0 6.8564 -1.0858 0.1484 H 0 0 0 0 0 0 4.3842 0.0822 2.4052 H 0 0 0 0 0 0 5.6263 1.6048 0.8425 H 0 0 0 0 0 0 1 16 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 3 22 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 29 1 0 0 0 9 19 2 0 0 0 9 30 1 0 0 0 10 12 2 0 0 0 10 18 1 0 0 0 10 31 1 0 0 0 11 13 1 0 0 0 11 18 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 20 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 M END > 21_R_17_19_15_40 > 6_5_7_9_Z > 18_10_12_20_Z > 13_11_18_17_E > 344.161530 > 1 > 0.010133 > 3 > 49.261749 > 101 > 1 $$$$