68011952 -OEChem-04262401163D 63 65 0 1 0 0 0 0 0999 V2000 -2.7241 2.1703 -0.8217 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 2.6278 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 2.9380 -2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -1.3373 -2.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 0.5654 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -2.4914 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 1.2185 0.8233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -0.4722 -0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1985 -1.0850 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.0587 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 -0.6824 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -1.4566 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 1.9999 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 1.6300 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 1.7698 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 1.7251 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 2.0933 -1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 0.3209 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.9570 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -3.5706 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 1.5854 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 1.3980 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 1.3553 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 1.2618 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -3.2530 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -2.6193 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 -3.5919 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 1.3067 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 0.9807 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.3246 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -3.2972 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -2.6636 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -0.0681 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -1.9213 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 -1.5067 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.7832 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 0.3423 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 0.2518 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -1.5416 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9462 -1.0550 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 1.7044 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -2.4831 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 2.2634 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4738 1.1802 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 0.6873 3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1476 -0.1458 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 2.0311 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -3.7877 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -4.4649 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 1.6621 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 1.3206 2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 1.0831 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.3502 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -4.0837 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 0.5207 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 2.2885 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 1.1776 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 1.8049 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 0.0386 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.9013 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.8289 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -3.5592 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -2.4310 -0.0565 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 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 42 1 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 68011952 > 1 > 1 121 83 151 125 195 192 102 163 31 62 100 214 211 200 213 223 148 38 210 139 22 24 68 140 89 27 137 201 41 112 55 209 58 2 97 93 25 135 123 164 111 59 197 26 23 81 118 46 145 67 166 185 177 179 169 40 212 188 116 80 219 174 61 205 178 98 82 108 50 158 130 206 33 51 147 204 149 15 142 44 119 153 90 175 36 172 120 138 3 57 77 69 19 199 129 196 85 190 141 6 28 43 52 187 176 150 63 198 124 173 66 30 20 42 21 72 76 218 126 78 60 79 92 161 159 94 191 144 56 12 207 88 95 208 122 91 128 17 70 74 64 132 18 87 162 194 221 217 157 181 180 146 127 193 5 117 101 13 49 84 203 14 65 9 39 167 184 35 113 71 168 170 136 131 106 109 47 171 110 155 143 75 154 216 11 165 156 32 73 160 34 37 103 99 45 182 152 189 186 220 8 222 104 133 4 114 54 224 16 215 183 115 53 29 134 10 86 107 202 96 7 105 48 > 39 1 1.45 12 0.57 13 -0.01 15 -0.15 17 -0.15 19 -0.15 2 -0.65 20 0.44 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.65 30 -0.15 31 -0.15 32 -0.15 38 0.42 4 -0.57 41 0.15 42 0.37 43 0.15 47 0.15 5 -0.91 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 7 -0.84 8 0.42 > 11 > 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 6 13 14 15 16 17 19 rings 6 14 16 21 22 23 24 rings 6 25 26 27 30 31 32 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040DC7B000000001 > 70.0233 > 50.79 > 11135609 12 18186525380195577745 11513181 2 18059844070218160078 12156800 1 14061262416653218418 12422481 6 18193809627987360866 12633257 1 18059010730192183049 13140716 1 18050568748712268461 13583140 156 17987780965183386872 14395042 24 18051970618076593643 14840074 17 18188489198220103632 15406563 190 18114454587770953224 15420108 30 18059859497761603775 19301679 30 18187662288794554225 20764821 26 18123724518680242158 20905425 154 18342452681707430134 22182313 1 18261948549472068109 238918 7 18200302342970756558 3027735 51 18052222302589212951 3298306 158 18270100371577220516 338550 245 18335409168039921546 35225 105 17338107174118069674 4093350 32 16845304808418637334 5265222 85 18265336282363345596 56638632 33 16450369908277717139 > 629.84 12.07 4.72 2.08 9.23 4.08 0.29 -3.34 9.19 -2.18 -1.18 0.69 -0.8 1.29 > 1313.725 > 358.9 > 2 5 10 $$$$