24818837 -OEChem-05052414473D 42 45 0 0 0 0 0 0 0999 V2000 3.3581 1.2230 -2.6861 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 0.6539 -0.0763 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 -2.9740 -0.1960 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 1.2418 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 1.4190 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -1.2068 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 0.9231 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -1.6627 0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 -1.3909 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -0.4693 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 -1.8781 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -2.0007 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 1.8921 0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 -0.6853 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 0.6709 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.4077 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 -1.7027 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 1.4200 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.9907 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 1.2892 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2813 -0.0704 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.3102 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 1.1456 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 1.0440 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 1.1878 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 1.0230 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -0.3930 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -0.4429 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 0.5538 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.0953 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4316 -1.4425 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.4652 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0123 0.7412 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3083 -0.6088 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4945 -0.7346 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 1.4233 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 1.1280 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 2.5809 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 0.9125 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 1.6172 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6775 0.3615 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0509 -2.3264 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 6 19 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 27 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 26 2 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 30 31 2 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 M END > 24818837 > 0.8 > 1 125 131 57 107 78 115 133 98 143 117 40 60 62 118 89 142 109 79 147 121 13 55 64 144 100 130 71 67 38 81 138 114 20 145 99 132 27 152 101 93 104 124 129 43 88 146 119 77 30 76 92 86 112 102 139 73 120 95 127 96 91 106 63 150 149 85 154 36 111 113 49 53 33 151 87 21 46 39 68 70 156 155 82 148 72 42 26 97 56 136 32 31 84 126 48 116 153 45 140 14 128 29 58 37 135 12 134 61 24 15 122 47 103 35 65 17 51 83 18 105 25 19 44 110 141 94 137 16 123 69 52 22 34 50 108 8 90 59 10 4 23 66 11 80 54 6 28 74 7 3 5 41 9 75 2 > 39 1 -0.11 10 -0.15 11 -0.52 12 -0.66 13 -0.85 14 0.52 15 0.49 16 0.03 17 0.64 18 -0.18 19 0.77 2 1.17 20 0.03 21 0.11 22 -0.15 23 -0.15 24 0.08 25 0.11 26 -0.15 27 0.81 28 0.05 29 -0.15 3 -0.07 30 -0.15 31 -0.01 32 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.57 7 -0.23 8 -0.28 9 -0.57 > 5.2 > 14 1 1 hydrophobe 1 12 donor 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 14 cation 3 10 13 15 cation 5 3 10 11 14 17 rings 5 8 28 29 30 31 rings 6 10 12 15 16 17 19 rings 6 20 22 23 24 25 26 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 017AB49500000001 > 99.5178 > 71.19 > 100830 39 18411136905621025777 10165383 225 13551191078209386520 10299344 5 18407479960106103290 106641 1 15554440808848474824 10670039 82 18411132503669911577 10674148 151 18186515514829402552 11315181 36 18272373087391189681 11524674 6 16917065576908075495 11578080 2 13397528749133654354 117089 54 17971202662114881402 11719270 70 17846782906210857270 11796584 16 18343305894061391518 12236239 1 18040998487629416501 12592606 108 18411415137644090399 12643181 29 18413386544680850899 12664476 115 12829485961437984039 12741549 16 16774076263275519417 13685833 64 18341895199642501882 13811026 1 18130792243890417382 13885169 127 18341331119437877257 14068700 675 18334295362634981684 14251764 18 18272934912353283984 14294032 229 17969779675320482565 14849402 71 11599708607061636362 15021287 119 17603875493998102909 15183329 4 18335697234994892291 15347591 1 18192715772604607585 15461852 350 17275099557256637231 15849732 13 18186801374841141028 18603816 31 17774991428198916311 19377110 9 12175628356187488557 20105231 36 16805610261043980747 21267235 1 18408324419016315163 21365058 27 15068340107964010913 22224240 67 14620791601012600796 23559900 14 18271517719011371433 23569917 315 18337957896070998771 23576562 1 14924807734060349766 249057 3 17748829630656452684 3004659 81 18187361052092773176 335352 9 18412259550042215839 4073 2 18115310106885915370 4098825 35 18040995163514497508 439807 62 18411698769316648778 44389302 135 18341041914976710354 444769 64 18408609162932714651 559249 180 18410574007090823119 59682541 35 10591754398576475078 59755656 215 18411980235281269095 6081469 158 18114180788586109374 6138700 20 18410011039720214371 99344 41 18412826867360867839 > 596.47 24.79 2.22 1.23 14.58 1.14 0.63 7.06 0.21 -1.88 0.21 0.82 -0.73 -0.84 > 1274.771 > 337.2 > 2 5 10 $$$$