4134384 -OEChem-06201304093D 56 59 0 1 0 0 0 0 0999 V2000 -2.3001 -4.3013 1.0266 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 2.7247 0.1102 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -0.1104 -0.8267 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -0.2358 -2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 2.9102 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 3.8716 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 1.5980 -0.7725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.2512 -0.2292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9943 1.2104 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -1.6060 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -0.7964 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 1.4851 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -1.6719 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 1.9417 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -2.6832 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -1.8662 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.6605 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.8655 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 2.5178 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -2.8423 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 2.9744 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -3.8538 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.8311 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.6255 -2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 1.0636 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 2.0108 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 3.2625 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -3.9334 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -2.7108 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 0.3869 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 1.3340 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 0.5220 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -0.2019 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 0.3154 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 1.7317 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 0.9063 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -0.8317 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 1.7047 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -2.6324 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -1.9510 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.1619 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 2.7410 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -2.9047 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 3.5460 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -4.7033 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -1.5334 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 0.9434 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 2.6307 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 4.0645 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -4.8451 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -3.4537 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.2433 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 1.4465 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 -0.4330 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 -1.1551 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9279 0.4090 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 41 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 42 1 0 0 0 0 20 28 2 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 4134384 > 1 > 1 22 25 48 39 5 8 38 41 34 51 16 20 3 37 4 40 46 27 42 36 19 43 31 35 17 49 23 29 15 18 7 45 50 24 6 9 28 21 26 14 11 32 30 52 12 13 10 44 33 47 2 > 52 1 -0.11 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.01 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.98 30 -0.15 31 -0.15 32 -0.14 33 0.14 35 0.42 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.91 8 0.5 9 -0.14 > 7 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 10 13 15 20 22 28 rings 6 11 16 17 23 24 29 rings 6 18 25 26 30 31 32 rings 6 9 12 14 19 21 27 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003F15F000000001 > 61.7779 > 45.69 > 10006869 2 18342460305627521965 10190108 129 18049174555321159267 1100329 8 18267295431088390407 12930653 34 18265899249021635302 13140716 1 18408318886824761219 13583140 156 18337122227865961827 14178342 30 18117564143771075294 14790565 3 18050290567791552660 14955137 171 17977664212830589250 17980427 23 18056166173805703242 19319366 153 18338523031565856356 20600515 1 17480580448189991900 21033648 29 17268036092427407170 21421861 104 18408881815745840722 21796203 349 17834146085580981010 23559900 14 18046337540069043537 25222932 49 18341056336600326175 283562 15 17980473782676661070 34934 24 18341900739686252381 460360 51 18263063462562371743 469060 322 17823973644523759789 59554788 62 18114733923431529317 > 670.18 10.07 5.8 1.75 3.19 3.12 -0.21 -3.9 1.8 -3.77 1.49 0.15 0.6 -0.77 > 1407.923 > 382.7 > 2 5 10 $$$$