70036463 -OEChem-04162401263D 90 93 0 1 0 0 0 0 0999 V2000 4.7101 4.4561 -0.4958 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 0.2814 -0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -3.7198 2.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -2.8008 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 2.6040 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 1.1839 -3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 4.2880 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -2.6288 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -4.1060 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 -1.2378 -1.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 0.3529 -4.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -2.7152 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 -2.2718 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -0.4970 -1.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4140 0.1289 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 0.6123 0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1181 -3.2831 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -1.6279 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.0766 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -3.8067 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -1.5317 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -1.0502 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 1.5511 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 0.5383 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 2.4181 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 0.0465 -2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.3502 -3.0402 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1007 1.8683 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 2.8096 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 2.5028 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 1.4511 2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 -0.0960 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 3.3546 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 2.3029 3.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.2547 3.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -1.1586 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 1.2013 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -0.9239 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 -2.0601 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 1.4362 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 0.3736 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 3.8541 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -2.6899 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 5.1183 2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -3.2447 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -3.0525 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -4.2125 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -3.1516 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -1.9962 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 0.1609 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -0.3109 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -4.1392 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -2.5256 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -4.6819 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -4.1453 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 -3.4351 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -0.7849 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -1.8775 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.0501 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -1.7083 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -1.6358 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 -0.1290 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 3.1740 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -1.4194 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 2.1564 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.0590 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 0.7161 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 2.2246 4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 3.8816 3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.0336 -4.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 0.1013 -5.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -2.1678 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 2.0429 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 -2.8225 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -1.7196 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 2.4464 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 0.5694 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 3.6517 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.4510 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 4.4178 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -1.9482 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -3.5135 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.5352 3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 5.7399 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 5.8001 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -3.3161 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -2.2042 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -3.9132 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -5.0454 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -4.5730 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 66 1 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 42 1 0 0 0 0 6 26 2 0 0 0 0 7 33 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 45 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 11 70 1 0 0 0 0 11 71 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 50 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 26 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 62 1 0 0 0 0 25 29 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 67 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 43 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 45 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 46 47 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 M END > 70036463 > 1.4 > 5 131 18 81 42 57 51 96 166 126 31 117 157 21 70 49 109 170 79 76 10 162 68 17 165 67 55 137 167 115 144 26 158 142 132 23 58 149 25 62 72 140 6 65 156 161 33 127 36 85 168 118 112 43 69 106 80 147 77 46 100 176 163 104 82 19 32 116 86 103 87 44 123 173 73 154 47 11 45 101 143 99 24 54 4 139 145 160 151 37 146 120 91 41 136 174 124 30 169 108 110 13 172 114 52 64 83 94 71 97 102 175 155 38 78 15 98 27 122 93 61 148 121 59 135 128 159 2 133 75 130 3 152 129 150 119 171 60 66 9 7 48 50 111 125 53 16 35 92 95 141 40 84 63 113 134 1 107 39 105 153 20 28 138 74 14 89 29 164 22 56 12 90 8 34 88 > 56 1 -0.18 10 -0.48 11 -0.99 13 0.3 14 0.34 15 0.12 16 0.57 17 0.28 18 0.57 19 -0.14 2 -0.56 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 0.45 27 0.47 28 -0.15 29 0.18 3 -0.68 30 0.08 31 -0.15 32 -0.14 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 0.14 4 -0.57 40 -0.15 41 -0.15 42 0.28 43 0.06 44 0.28 45 0.66 46 0.28 5 -0.36 6 -0.57 62 0.15 63 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.36 71 0.36 72 0.15 73 0.15 76 0.15 77 0.15 8 -0.43 9 -0.57 > 15.8 > 15 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 12 20 21 hydrophobe 6 15 19 24 25 28 29 rings 6 23 30 31 33 34 35 rings 6 32 36 37 38 40 41 rings 7 2 10 14 15 16 18 19 rings > 47 > 2 > 1 > 0 > 0 > 0 > 1 > 8 > 042CABEF00000005 > 157.8182 > 76.161 > 10032420 55 17907300201775074338 10190206 1 18047789068117817692 11513181 2 16821096087836767987 12422481 6 17488449781300146254 12788726 201 18059579048943979128 13636023 20 17985836071179607394 13636023 51 18261102002574858743 14279260 333 18200606813001819358 14950920 106 18336831888087340703 15968369 153 18060139860267372620 19319366 153 18198054988126333316 20764821 26 18408602578252425763 3493558 16 18118420641854542837 35225 105 16611463888638731171 50150288 127 17772486606954848473 56638632 10 17481434097897784773 > 912.19 10.94 6.72 3.54 0.99 1.57 -0.66 -5.07 -1.08 2.31 5.45 -2.49 1.03 -1.05 > 1927.673 > 510.9 > 2 5 10 $$$$