102796 -OEChem-10101916183D 54 53 0 1 0 0 0 0 0999 V2000 -1.5512 2.9498 -0.8589 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -0.4656 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 0.4683 -0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 1.9809 -1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 1.1533 1.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 3.7697 -1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 3.5230 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 1.0788 2.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.8400 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -2.9916 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -1.5297 1.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7063 -0.8953 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -2.1331 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -0.0604 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5028 1.6755 -0.2067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7178 2.2723 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -1.9477 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -2.8565 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -1.4750 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 0.7930 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 -3.0963 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 -1.6934 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 1.1004 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 1.2196 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -2.9766 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -3.6726 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -3.9898 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.3905 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -1.2310 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -0.2546 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -2.6573 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 -0.7014 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.0883 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 2.8783 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 2.9415 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.9556 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -2.2425 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -1.8755 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -3.0971 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 -3.5482 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -1.8418 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -2.3527 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -0.5965 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -1.4503 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -2.6673 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -3.3957 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0046 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -0.8842 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -2.5346 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -1.3818 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 1.8477 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 1.6177 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 0.7474 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.5776 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 54 1 0 0 0 0 5 20 2 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 102796 > 1.2 > 1 31 76 41 96 78 141 105 95 86 192 148 94 69 22 169 202 10 67 53 176 159 5 26 33 59 152 85 34 89 98 57 142 131 139 107 11 91 97 47 153 157 127 179 119 90 188 204 20 44 24 193 82 117 166 182 37 168 63 130 66 103 140 129 112 14 83 146 84 52 50 65 108 162 191 45 184 99 43 163 32 160 115 12 81 93 15 19 102 23 194 118 6 114 147 151 29 100 180 74 132 25 71 138 4 123 154 73 80 38 16 164 110 106 145 121 126 111 8 27 51 135 21 46 124 49 199 197 187 177 61 113 174 101 150 9 137 64 122 196 161 104 30 175 39 125 3 79 88 181 149 48 54 183 167 120 40 13 2 92 189 28 136 128 17 173 133 203 116 109 155 134 156 75 87 60 36 68 198 18 158 144 178 42 200 185 55 190 165 56 143 170 35 172 72 195 70 201 186 58 7 62 171 77 > 15 1 1.38 11 0.28 14 0.28 15 0.17 16 0.06 2 -0.43 20 0.66 24 0.66 3 -0.43 4 -0.68 5 -0.57 54 0.5 6 -0.65 7 -0.65 8 -0.57 > 12 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 17 18 hydrophobe 3 13 21 22 hydrophobe 4 1 4 6 7 anion > 24 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0001918C00000001 > 45.9394 > 40.654 > 11322862 65 18265342707138106157 11578080 2 16916483965706679931 116883 192 18338232794829351669 12553582 1 18047496665847727306 12788726 201 18115293596356382977 13681431 1 17830468528111997645 14251745 187 18413106186564176074 15420108 30 16467252385431470833 15664445 248 18117276067413416715 17357779 13 18270677704927885894 1813 80 18191317176402216027 19591789 44 18122910820067270161 19930381 70 17117493073550196111 20600515 1 17604711234372155622 20905425 154 18413389830599994010 21285901 2 18265320884673071743 21524375 3 17539426331303041387 22113638 7 17543910101372887430 22889148 1 18189340069574250711 23419403 2 17488720325305753915 238 59 17686612451049720117 26353 1 18116719718877607165 3380486 77 17535719087289446977 46194498 28 17614545361435713279 6443956 14 18054515974012887427 81228 2 18334583472602480657 > 456.67 6.36 4.93 1.83 1.89 2.27 0.15 -4.49 -0.78 -2.72 -1.72 -0.17 0.2 1.38 > 876.475 > 280.9 > 2 5 10 $$$$