46903091 -OEChem-04182408433D 76 80 0 1 0 0 0 0 0999 V2000 -1.6474 1.4951 2.3892 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 0.6483 2.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 2.7976 2.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 1.4718 -1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -4.1972 -1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 0.1669 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 1.6672 0.6983 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.3171 1.0056 0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -2.2513 0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -3.2387 -0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 -3.4053 0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 2.5107 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6283 3.3338 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 0.5652 2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 1.6272 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 4.5473 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 1.2562 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.4785 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 0.0427 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 5.2728 -2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 5.5237 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 0.4315 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -1.3661 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 1.2733 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.4537 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -1.9771 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 1.2297 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 -0.4972 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 0.3446 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -4.3231 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 0.2992 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -4.2070 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 1.4469 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -0.8929 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 1.4024 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -0.9374 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -4.1044 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 0.2102 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -4.0261 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -4.0869 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6292 -1.0843 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 3.2025 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 3.6978 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.7089 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -0.4373 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 0.4689 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 4.2028 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 2.3364 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.8858 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 0.4661 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -0.4408 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 0.2884 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 0.1249 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 5.6616 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 6.1155 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 4.5977 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 5.7794 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 5.1189 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 6.4547 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 1.9547 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -1.1189 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -1.6398 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.8798 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 -1.1826 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -5.2637 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -4.3396 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 2.4043 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8182 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 2.3009 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 -1.8970 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -4.0866 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -3.9364 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -4.0641 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 -1.4021 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 -1.8508 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7131 -0.9359 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 32 1 0 0 0 0 5 40 1 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 19 53 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 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 37 2 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 38 2 0 0 0 0 35 69 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 46903091 > 1.2 > 1 207 70 124 55 286 45 20 254 8 150 211 91 246 279 15 268 249 152 29 248 140 39 111 229 267 56 221 255 18 257 219 245 263 127 276 93 87 9 109 153 234 35 280 264 60 131 216 182 16 274 198 282 49 195 251 261 215 173 77 96 269 36 218 158 217 168 181 129 160 113 226 163 184 94 125 167 205 61 75 62 247 191 204 213 144 78 46 27 14 83 106 194 132 88 278 139 90 193 175 201 23 59 189 73 69 256 183 231 258 17 232 214 2 128 169 241 266 200 142 145 82 151 161 107 228 141 76 235 92 281 143 237 104 3 115 47 203 154 243 123 273 42 172 130 179 133 165 285 65 63 40 271 225 222 190 178 31 7 196 265 34 166 117 236 72 32 100 209 210 6 233 185 284 262 81 137 86 54 99 250 238 74 159 149 30 156 177 270 101 68 119 240 98 227 202 171 146 170 208 28 260 37 22 230 38 126 19 239 242 57 136 4 79 25 48 33 272 112 283 58 197 50 122 277 110 95 186 252 220 80 180 212 118 187 108 224 259 84 24 13 138 21 89 120 71 116 105 206 192 43 26 121 53 64 199 10 102 162 97 66 155 11 134 176 174 103 275 148 51 244 41 164 44 223 52 12 157 147 85 253 188 135 114 5 67 > 47 1 1.33 10 0.31 11 -0.42 12 0.42 14 0.11 15 0.57 17 0.3 18 0.5 19 0.48 2 -0.65 22 -0.14 23 0.05 24 -0.15 25 -0.15 26 -0.3 27 -0.15 28 -0.15 3 -0.65 30 0.44 32 -0.04 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.01 41 0.28 5 -0.28 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.85 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.23 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 16 20 21 hydrophobe 5 5 32 37 39 40 rings 5 9 10 11 23 26 rings 6 22 24 25 27 28 29 rings 6 31 33 34 35 36 38 rings 7 1 7 8 12 14 15 17 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAF3300000001 > 98.5849 > 55.844 > 10032420 55 17702932644091069809 100830 39 18409727366215828118 10815517 723 18336827584730745702 11007060 377 18411135827852727354 11434127 23 17604148112635990052 12104220 1 18131071528591763808 12106331 60 18040713688553448930 12522641 33 18191854649385221573 12522641 68 17900530181997052173 13761468 95 18335690646394215711 14068700 675 18199751521113149674 14279260 333 17967246520788872378 14294032 229 18335701612421180700 15021287 119 17603867849193251350 15297060 5 17988650696472095835 15439362 3 17689146812472493596 15890870 6 18411696613196242999 19311894 1 18121493819799035878 20771845 165 18047191843376301845 21033648 29 18340191996166065728 21796203 349 17755897386574847667 22019808 20 17755552998722077725 23191077 185 18260540127181146432 354706 35 18121477104444560511 469060 322 18337126660741930643 50677037 204 18122337153869946764 56638632 33 17911521210071918665 70634741 139 18269273629175145720 > 793.36 17.32 7.08 1.99 52.64 0.62 -1.04 1.19 -0.85 -11.06 4.62 -2.6 -1.62 -0.22 > 1685.724 > 444.8 > 2 5 10 $$$$