54657221 -OEChem-04192411253D 65 68 0 1 0 0 0 0 0999 V2000 -3.7455 1.9123 2.6442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -1.5380 0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -0.0429 2.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.4997 -1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 -1.4649 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -0.0267 1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -0.6108 -1.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 -0.5693 0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 0.2431 -0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -1.8066 -0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8218 -1.4873 0.9699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6289 -3.0938 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -3.2360 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -2.8455 0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4846 -0.1090 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -2.8228 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 0.4280 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -0.3902 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 0.2350 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 -1.5660 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 0.0478 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 0.3040 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -0.0701 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 0.1781 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 -0.0089 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 0.7357 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 1.6957 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 0.1412 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 2.2728 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 2.0066 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 0.2664 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 3.1607 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 2.8946 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 3.4716 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4461 0.1955 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -2.0298 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.2471 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -3.1982 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -3.9438 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -2.6112 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -4.2688 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -3.5679 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 0.7299 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.0555 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -2.8750 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -3.6982 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -1.2044 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 0.5450 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -0.3351 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 0.4531 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -0.2161 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.7366 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 -0.1137 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 1.1071 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 0.6228 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 0.3822 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 1.5641 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 -0.5395 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 1.2218 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 3.6171 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 3.1347 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 4.1609 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6095 -0.7583 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1970 0.2919 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6086 0.9988 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657221 > 1 > 1 37 206 131 152 42 225 150 29 193 13 32 34 133 39 98 31 87 191 36 132 102 93 146 110 177 216 44 194 170 139 115 100 114 10 86 217 88 50 59 162 79 119 208 49 91 165 171 52 123 136 45 215 109 137 138 113 55 71 149 69 169 167 224 166 222 144 105 184 142 65 161 195 54 179 30 148 128 58 153 127 108 213 121 189 118 175 19 41 57 163 160 202 207 125 112 95 174 63 192 204 124 154 151 56 129 21 130 214 140 96 106 203 135 18 17 51 47 46 181 117 221 74 7 94 145 197 78 212 84 70 122 5 158 155 223 134 126 24 92 35 83 196 156 99 97 11 211 172 26 157 183 159 89 73 190 85 220 218 173 67 62 185 143 23 43 61 168 147 200 27 22 198 75 76 64 48 33 120 186 90 66 187 25 103 77 141 111 164 81 53 2 104 80 178 107 12 201 14 68 38 180 209 182 176 219 60 15 16 82 101 6 210 188 9 28 40 3 72 199 4 20 205 116 8 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C500000001 > 108.8043 > 55.823 > 10010297 198 17460021886615516370 100830 39 18409168792707818612 10119406 146 17773329933185742382 10165383 225 18202007595410785833 10577160 183 18337107870508125738 10670039 82 18410008853629248939 11007060 377 17240481455199738812 11135926 11 12823302264856815508 11434127 23 18058446517260148116 11578080 2 18199762344494272999 12104220 1 18334853918108671020 12128747 34 18272373014767376022 12156800 1 16409065960102081449 12166972 35 17678169607099732607 12422481 6 17972299747190973698 12788726 201 18260258681250978243 13947920 75 18333168375478381752 14202776 33 18113616768273286564 14279260 333 16558199189691082418 14294032 229 18410290269404942809 14713325 29 18410858771922935179 14856354 85 18334858367473496750 15021287 119 17458633323925907892 15183329 4 18260264162162108058 15264996 154 17111569446118495983 15297060 5 18343021052262727513 15328829 1 17676210186814944212 15439362 3 17835804097069455388 15876981 60 18115312318525157959 17980427 23 17241055284395284173 21033648 29 17774992514192470186 21236236 1 18408885139602031004 21792961 116 17632303346676785740 21927370 108 18190187965698405251 25147074 1 17531513310038475074 35225 105 17982132753187879541 4015057 19 15769763698333252306 4098825 35 18335139761868935406 5265222 85 18270965777749875150 57527295 17 16916781808466002055 > 677.86 17.22 3.54 1.97 45.55 0.32 -0.41 -3.57 1.41 -7.61 0.79 -0.66 -0.65 -0.28 > 1435.527 > 374.8 > 2 5 10 $$$$