56642930 -OEChem-04232404393D 52 55 0 0 0 0 0 0 0999 V2000 -3.7455 1.2919 1.8603 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -1.0535 -0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 1.0638 2.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -1.2281 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -0.9742 -0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -0.0642 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -0.3009 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 0.0557 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 0.7954 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -0.4736 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -1.0795 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 0.6807 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 1.0908 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 2.1792 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -0.8181 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -0.8270 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -0.2836 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -1.8630 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -2.0276 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 2.3897 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 3.0074 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -0.9903 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 -0.4468 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 -0.8002 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.1125 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -3.0957 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 3.4284 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 4.0462 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 4.2568 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 -1.2654 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -3.2486 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -2.3334 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -1.6055 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 1.5780 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -1.8486 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 1.3353 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 -0.9827 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -0.0026 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -2.8426 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -1.3854 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 2.8651 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 -1.2662 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 -0.2976 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 -0.9272 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 -0.2744 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -3.8138 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 3.6078 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 4.6920 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 5.0657 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 -0.5519 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 -4.0797 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6758 -2.4519 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 34 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 26 31 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 56642930 > 1 > 1 84 139 138 97 156 7 42 80 103 70 159 160 109 144 155 122 82 154 13 78 40 118 111 153 127 128 8 61 93 75 88 141 152 146 104 3 12 33 90 64 165 65 47 79 126 166 121 112 134 136 151 149 125 49 29 24 120 9 44 57 83 106 73 92 161 140 107 95 19 124 164 5 56 163 157 16 55 133 60 35 45 54 119 145 34 117 66 143 32 108 110 28 23 46 53 129 71 162 116 99 147 58 158 115 76 98 131 85 105 132 101 62 86 38 69 130 142 94 59 20 137 10 102 6 30 50 31 43 67 2 14 96 36 74 15 81 113 87 27 63 11 39 68 123 18 17 41 26 148 25 48 77 51 114 37 89 4 135 72 100 150 91 21 52 22 > 50 1 -0.11 10 0.03 11 -0.05 12 -0.15 13 0.47 14 0.09 15 0.71 16 -0.15 17 -0.15 18 0.42 19 -0.14 2 -0.43 20 0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 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 -0.6 50 0.15 51 0.15 52 0.15 6 0.1 7 -0.03 8 0.03 9 -0.15 > 7.2 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 10 16 17 22 23 24 rings 6 14 20 21 27 28 29 rings 6 19 25 26 30 31 32 rings 6 5 6 7 9 11 12 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 03604D7200000001 > 111.212 > 45.671 > 10050765 1 18193275196443178686 10190108 129 18411709798175792019 10290309 65 17845376557434747622 10411042 1 18337110193842267343 105312 117 18126280848976720836 11101153 10 18261961855429002900 11456790 92 17773331209250725739 12107698 1 18334294284223286620 12166972 35 17604148232915771118 12422481 6 17988360481352416497 12788726 201 18334005078015371275 13540713 4 17843976853293849318 13673619 4 18202282537056644856 13782708 43 18272651251443909274 13947934 56 18262790775816768034 14068700 675 18186802516922581796 14294032 229 18265342711285945676 14675019 173 18335701693719993797 14856354 85 18336270119002642591 15276724 80 18200588232820406700 15444296 121 18261399979491179467 15876981 60 18113626663656598572 16087824 20 18337388233410371405 16090146 7 16877954836365344418 16992752 21 18335994155011622750 17686467 74 18337105770195277544 18608769 82 18343864429036196378 21639891 77 18272082781935858168 21792961 116 18187354429385558951 21927370 108 18334870436932303075 22182313 1 17417540116135216206 23559900 14 17274525561343727928 23569914 152 12615796903081969842 23576562 1 18334866013465077252 249057 25 17821738230416523332 25223398 141 18412257324806480244 25269216 80 18337689559467059270 350125 39 18131068268653641488 3552219 110 18200609110244911320 4280585 95 18408041823580784057 4409770 3 18339349791754150421 469060 322 18336558157137020785 504843 32 18046335345694274437 5080951 261 18201141170687608865 513202 73 18410296912801445619 5219985 9 18338515347790275199 5969126 39 18408886243614477553 6009941 240 18113613491899093415 > 641.9 19.67 4.27 1.5 33.3 4.08 0.21 -15.82 2.02 -10.27 -0.8 0 0.14 0.32 > 1395.276 > 355.6 > 2 5 10 $$$$