46563303 -OEChem-05112417223D 49 51 0 1 0 0 0 0 0999 V2000 -6.7165 -0.0828 -3.1932 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -1.3457 1.2579 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -1.0360 -1.3021 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -1.0994 2.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -2.6772 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 2.1268 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 1.6511 0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -0.2696 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 1.5862 -1.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 0.2301 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 2.0230 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -0.6544 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.1737 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.4904 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1029 3.9579 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 2.0624 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -0.7382 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -0.0625 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 1.1065 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.2142 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 -0.2603 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -0.3653 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -0.8149 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -1.2829 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -2.1825 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -2.6504 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -3.1001 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 0.0306 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -0.0857 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 3.0617 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 1.9096 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -0.5545 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.6986 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 1.4711 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 1.3641 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 2.3753 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 4.5557 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 4.3797 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 4.1136 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5435 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.2216 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 1.3297 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 1.6696 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 0.7365 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -0.1119 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 -0.9452 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -2.5326 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -3.3651 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -4.1649 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 16 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 46563303 > 1.2 > 1 67 125 117 45 109 132 77 19 80 123 70 49 76 12 152 148 136 128 27 105 134 16 23 133 47 36 131 53 51 10 46 139 103 37 102 92 140 142 114 26 72 28 115 2 65 96 74 127 147 144 22 64 32 87 20 5 29 94 30 121 91 15 35 111 99 106 118 13 145 63 98 59 129 38 93 54 9 79 137 119 69 149 66 71 146 52 40 108 57 107 33 41 101 75 81 90 150 130 34 50 95 100 135 85 73 154 8 44 89 104 60 62 55 153 21 82 39 4 122 31 88 112 58 68 126 97 138 116 143 42 56 86 78 124 14 3 120 83 84 25 24 43 113 17 141 61 6 110 7 18 11 48 151 > 34 1 -0.06 10 0.27 11 0.27 12 0.36 13 0.36 14 0.33 16 0.57 17 -0.02 18 -0.15 19 0.44 2 1.5 20 -0.15 21 0.1 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.08 4 -0.65 40 0.37 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.57 7 -0.81 8 -0.85 9 -0.73 > 8.2 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 3 17 18 20 21 rings 6 22 23 24 25 26 27 rings 6 7 8 10 11 12 13 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02C67FE700000001 > 47.0575 > 45.688 > 10429389 16 18041835099982298533 10693767 8 18342163475895133471 11135609 201 10737582660365514846 11475781 23 17458614623184821708 11796584 16 17676770967456446784 12422481 6 17274826800657414221 12596602 18 15339119035201243894 12838862 33 18337944693430318196 12925494 130 9582703934735947187 13533116 47 18202563990595585064 1361 2 18343866602311279966 1361 87 18043838457904025570 13631057 29 18267881497694846788 13782708 43 17968666046451235059 14251764 75 9366471826739777630 14347332 77 18272087163145124353 14840074 17 18060706065220988095 14866123 147 18051424963027409368 14931854 50 17969238771866227230 15052358 14 18040988532427838197 15183329 4 18334858311991673895 15420108 30 17479471040578414921 15664445 248 17168716365910177396 15721738 15 17823130129900744138 16067689 391 18123174720148556751 17349148 13 17774733033922564969 17857418 61 18202567276013217224 18222031 100 18201726128602256430 18470217 77 14189303621379455451 190975 80 11599714121899215013 19304144 158 16953957637143258252 19958102 18 18186514385121297013 20567600 234 10879985874308171853 20621476 91 13398621793141965093 21279426 13 18186238424808487763 21315764 119 16443345334683228562 21458453 9 10375572850867132725 21521239 73 18270387387246548063 21987483 16 11527653173350249061 22061861 79 18261112980321414647 2215653 11 18408605867985753931 23536364 44 18190168010800235413 23559900 14 18337392750391387088 23569914 152 17761747608725780319 25269216 80 15575580091891520467 3004659 81 18040721355576467282 3459 83 18342457032798976459 3729539 64 18041555837256902331 3882209 13 17321240343605470690 4015057 19 18411981403622981209 437795 139 16700874159732859439 5085150 59 16128651956187737295 5207 123 18410857650735835428 5283384 97 18271806804691080118 5326457 24 17845363517760555519 57816373 69 17060064675463024270 59682541 52 18339630209815562983 613672 6 18410862057778521706 8988823 20 17632571678341635232 9980921 52 17416669255460585551 > 536.74 17.06 3.46 2.03 9.11 1.58 0.8 -9.52 8.93 -5.4 -0.15 3.19 -0.82 0.62 > 1083.616 > 317.4 > 2 5 10 $$$$