56670988 -OEChem-04192401033D 56 58 0 1 0 0 0 0 0999 V2000 -3.0941 2.1698 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 1.3796 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 3.2514 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 0.3820 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.9630 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 1.8075 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 0.7584 -0.7735 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 0.2006 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1414 -0.9939 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 1.4880 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 1.0689 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -2.3160 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 3.0026 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.9602 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.3073 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 2.1089 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.3743 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 4.1616 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 2.7439 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -3.0080 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -2.8458 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 1.9124 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.4868 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -1.6125 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -4.2299 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -4.0678 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -2.7137 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 -2.7772 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 3.1345 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -4.7599 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 0.0603 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -0.8966 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -1.0046 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.1431 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 0.3192 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 2.0493 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 3.2669 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 1.2052 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 5.0762 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 4.3635 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 3.9394 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 3.6324 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 1.9212 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 2.4685 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -2.6061 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -2.3146 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -1.4952 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -1.6735 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -4.7684 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 -4.4800 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -3.6194 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -3.7304 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 3.5961 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 3.8491 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 2.8664 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -5.7111 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 17 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 17 24 2 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 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56670988 > 1.2 > 1 142 21 217 76 177 176 17 112 29 194 150 162 11 199 178 114 12 185 173 147 66 136 134 167 102 169 184 123 41 96 64 100 188 43 90 56 124 146 125 149 40 121 55 206 160 137 179 63 81 15 67 207 113 201 87 127 78 143 109 97 84 193 82 65 156 32 61 168 111 213 118 197 216 75 91 35 187 50 154 44 47 130 161 80 210 115 13 89 155 94 182 5 153 60 132 205 157 27 34 211 122 77 16 170 110 131 58 141 202 212 51 195 28 30 191 49 200 215 186 86 152 198 25 209 140 37 72 120 2 203 108 105 95 166 145 175 20 103 71 19 159 70 69 62 181 126 192 129 42 101 10 23 57 8 68 128 180 18 98 7 138 183 85 22 93 73 88 116 92 148 54 46 14 45 36 99 104 31 151 117 135 163 119 39 214 59 172 33 189 24 174 165 9 139 208 79 196 107 83 158 190 52 48 144 4 6 38 74 133 26 164 53 171 106 3 204 > 39 1 -0.57 10 0.57 11 0.36 12 -0.14 13 0.3 14 0.57 15 0.12 16 0.63 17 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.39 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 -0.15 34 0.37 38 0.37 4 -0.73 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 56 0.15 6 -0.73 7 -0.63 8 0.36 9 0.14 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 3 13 18 19 hydrophobe 6 12 20 21 25 26 30 rings 6 15 17 23 24 27 28 rings 6 5 7 15 16 17 22 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0360BB0C00000001 > 75.9847 > 50.776 > 10675989 125 17978791211995891248 1100329 8 18267590117880713738 11552529 35 17987809647021533657 11621639 254 17544205226114680452 12788726 201 18191008209561415931 13583140 156 18201720712142633412 13617811 41 18044665432502599575 13690498 29 18196955446196305294 13944108 23 17325482203657053685 14068700 686 17837765995175781697 14117953 113 17834391224976234806 14363568 33 16099405289690473146 14681490 219 18124868212906169791 15775530 1 17911775167145983929 19958102 18 18411410722818098061 20775438 99 17984669364445191589 21133410 171 17550334861479211414 21344244 246 17909541762898792559 22113638 7 18051688841760848546 22393880 68 18341907328688109604 23559900 14 18271805675452012048 249057 3 18264775368134309910 27425 322 17385731304419809572 3298306 158 18048595920141585775 4403749 210 18056462071609499064 463206 1 17477484677885468542 5309563 4 17476926126041933323 550186 72 17904205071974435988 6036956 94 17973448990076050821 > 579.85 11.52 6.72 1.27 2.44 3.63 -0.04 -9.75 4.48 -5.88 1.79 -0.8 -0.2 1.46 > 1227.373 > 322.2 > 2 5 10 $$$$