55943584 -OEChem-03292408483D 57 59 0 1 0 0 0 0 0999 V2000 -4.6637 -1.1617 0.5151 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.6821 -2.8396 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -1.2445 2.3180 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 0.8980 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 -1.1019 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -1.9626 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -3.0825 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 -0.0738 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 0.4163 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 1.4314 -0.9349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 1.0393 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 1.3992 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1478 2.8438 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 3.0751 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 3.2702 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.2105 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 -1.7336 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 -2.3781 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 -1.5422 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 1.3454 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.8314 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -1.9950 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -2.6397 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 1.0705 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 0.7765 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.3987 -2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -0.1084 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 1.3759 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -0.3940 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 1.0904 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.2055 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -2.8544 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 0.5750 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 1.1810 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 3.5081 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.5545 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2261 2.4920 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 2.7881 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 4.1320 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 2.6505 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 3.2411 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 4.3051 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 1.6915 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -2.5308 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.0463 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -3.3307 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -1.8156 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 1.4769 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -0.5923 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 2.0839 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 1.5936 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -3.3911 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -1.7860 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -3.2640 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 0.2378 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9356 1.6624 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2058 0.2778 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 16 2 0 0 0 0 7 23 1 0 0 0 0 7 32 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 43 1 0 0 0 0 11 20 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 55943584 > 1 > 1 67 191 75 119 133 210 185 203 143 166 222 146 107 208 168 97 40 80 216 106 124 195 68 100 132 221 194 167 190 96 200 171 211 140 86 213 196 28 165 218 127 176 77 212 139 104 174 175 130 9 193 72 220 170 141 155 109 162 17 205 134 223 163 112 53 186 217 105 178 15 224 154 153 152 206 34 78 41 149 209 24 27 16 48 103 93 126 65 207 117 151 182 214 160 150 39 82 135 49 145 14 197 156 181 2 157 92 116 102 147 47 198 187 62 33 25 225 172 85 201 12 114 161 20 128 29 122 43 137 5 83 169 227 73 54 204 81 35 45 202 101 13 46 88 110 98 57 199 3 159 51 113 177 164 31 136 84 108 6 180 32 21 52 44 148 183 226 215 66 219 179 74 38 95 60 188 59 19 11 64 192 118 26 56 69 138 158 22 121 36 55 71 91 173 50 58 125 99 94 111 30 142 10 61 79 120 189 89 144 63 129 123 184 70 115 90 87 42 18 131 76 8 7 4 37 23 > 40 1 1.45 10 -0.49 11 -0.57 12 0.42 16 0.57 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.08 24 0.17 25 0.05 26 -0.11 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 -0.15 31 0.08 32 0.28 33 0.28 36 0.42 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.36 8 -0.36 9 -0.91 > 10 > 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 13 14 15 hydrophobe 5 2 11 20 24 26 rings 6 17 18 19 21 22 23 rings 6 25 27 28 29 30 31 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0355A1A000000001 > 79.1144 > 55.841 > 10305334 12 17967530160191502587 10939801 23 18119537776202444180 11513181 2 18131072584806391055 11578080 2 17631461068660973115 12422481 6 18262518074619544522 12522641 33 17680686148650539109 12633257 1 17773879881729631274 12788726 201 18123214521684646357 12838863 1 18265606762134270071 13140716 1 17907593767422287591 13642711 20 16773783784423543763 14068700 675 18270388529792342477 14466204 15 18272091608061567000 14840074 17 17822014216140017260 15064986 96 18129662981367475862 16110190 28 18186801392258419268 16112460 7 18188211022105655236 16994733 274 16271088099772175857 20511986 3 18187637029432723944 20554085 129 18058722482489981161 21033648 29 17418106390003628853 23559900 14 17986132737281493140 469060 322 18126876939266602441 513202 73 16951395530236649772 5171179 24 17402051098208561829 5265222 85 18199474427747022348 7064713 232 18410573959603453284 9981440 41 18411989057112992507 > 635.26 14.64 3.78 2.14 18.77 0.78 0.78 -5.28 -8.96 -5.34 0.1 1.06 -0.21 -1.25 > 1328.045 > 364.5 > 2 5 10 $$$$