24881329 -OEChem-05112409123D 62 64 0 1 0 0 0 0 0999 V2000 6.2958 -4.0919 -1.6115 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2539 0.6070 -0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 1.7899 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2948 -1.0548 1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3422 -1.2668 -1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 1.6644 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -0.2003 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 2.6253 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 2.5213 0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2013 -0.4923 -1.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7101 -0.3608 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9866 0.4573 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 0.5132 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2366 -0.4094 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -0.2710 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5286 0.3877 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 0.7759 -0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9094 0.5810 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 1.5160 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 -0.5863 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7669 -0.4638 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.2218 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.4819 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 1.0527 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 0.9203 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -0.7017 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 1.5607 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.2862 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 1.9760 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1695 -1.5415 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -0.8869 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -2.7975 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -2.1429 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 -3.0982 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 -1.1806 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 -0.8138 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9846 0.8968 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0128 1.2868 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 0.9585 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 1.3473 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2200 -1.2350 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2250 -0.8702 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -1.0690 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.7430 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5739 0.8242 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5521 1.2252 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 1.3998 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4383 2.5182 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 1.0106 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -1.1934 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 0.1035 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.7484 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 2.3329 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -1.0325 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 3.0249 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 -1.3134 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.1527 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7889 0.0181 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8530 0.0739 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -2.3768 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -4.0718 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9269 -2.0963 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 58 1 0 0 0 0 3 18 2 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 24881329 > 1.6 > 1 25 42 64 83 63 87 24 26 67 56 10 31 49 17 66 20 5 78 28 61 47 33 35 45 74 23 86 3 40 34 84 68 11 16 51 69 19 46 82 37 72 79 53 18 48 8 54 27 60 30 73 76 65 36 39 12 57 9 62 85 58 29 75 32 52 38 41 80 81 7 77 55 4 70 43 2 71 15 59 6 22 14 50 21 44 13 > 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.42 18 0.57 19 0.26 2 -0.68 20 -0.14 21 0.57 22 0.12 23 0.17 24 0.05 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.37 6 0.31 60 0.15 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 > 14 > 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 23 25 rings 6 20 30 31 32 33 34 rings 6 22 24 26 27 28 29 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017BA8B100000001 > 69.1362 > 60.896 > 10168742 298 16515408448023261667 10580692 12 18411420600578532472 11211813 74 8574422123926657502 11409948 35 18040710329657382483 12089408 11 18343306960210235217 12522641 24 18060133263350672120 12522641 33 14273451479884098953 13533116 47 18410292494197735792 13553644 42 17896311420458492451 13617811 41 15213303006920737590 14202775 3 18259991505402518971 14251764 46 17561368392164752421 15399244 5 17418375771275458225 15510794 2 18040439910886295091 16067689 302 18410577262528366702 19301679 30 18271247093839052396 20578428 11 17603590751526640988 20587220 46 17917152698904516566 20812841 46 18413387648814422432 21026386 69 16230022675672080530 21102433 48 18131910473914363807 21362267 20 18339081605961531515 21362267 313 17702956820883731433 21792938 169 17988358161902006751 232437 2 18413390956566740581 24893992 56 17703787063995291323 59520647 119 17968663829668108658 59520647 33 17417519336683714031 59521120 56 16916776444015511758 60124534 255 14404599061273803444 6081469 158 18113616781590743957 9937071 3 18334298678032807795 > 657.26 46.89 3.07 1.19 179.4 2.15 0.2 22.4 -1.85 -10.09 -0.53 -1.7 0.82 -1.11 > 1361.116 > 381.1 > 2 5 10 $$$$