53319175 -OEChem-04192419093D 76 79 0 0 0 0 0 0 0999 V2000 -0.0232 -1.6592 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -4.1465 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 2.0004 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -1.1798 0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 0.3912 0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 1.0073 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 2.2433 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 2.0335 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 1.2897 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -0.0946 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -0.0712 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 0.9343 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -0.1955 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 4.1179 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 3.1145 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 3.4832 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 4.5001 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 3.8571 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -1.2439 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 3.2502 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 2.6331 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.2938 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.3689 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 1.5041 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -1.4295 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -2.4688 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -0.6893 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -1.6074 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -1.2099 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -2.8553 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -2.0600 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.7056 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -3.3080 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -0.3691 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -5.4039 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 3.0359 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 2.5934 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 3.0029 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 1.4582 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 1.1903 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 1.8666 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -0.7393 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -0.5475 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 4.5061 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 4.9703 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.7640 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.6154 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 3.0909 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.6377 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 2.2300 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 5.3342 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 4.9198 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 4.6147 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 3.0948 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 4.0295 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 2.4739 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 2.2568 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 3.4126 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 0.4967 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -3.1970 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2408 1.8824 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 1.1492 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -1.5043 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.3603 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 0.0485 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6552 -1.2522 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -0.2984 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -0.2306 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -3.1756 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 -4.6587 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -0.3339 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.1941 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 0.4255 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -5.9396 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -6.0191 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -5.2802 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 33 1 0 0 0 0 2 35 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 65 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > 53319175 > 1.4 > 9 205 160 133 153 200 95 53 216 159 203 39 49 43 113 22 140 81 88 109 108 171 224 198 186 6 180 98 70 110 75 124 212 193 223 162 170 10 142 16 68 166 85 73 207 175 190 40 2 137 208 187 28 165 4 117 211 146 51 42 152 210 74 123 47 184 129 114 201 1 221 176 149 34 35 82 191 213 45 214 61 204 77 177 222 135 148 24 132 84 119 209 121 183 30 89 161 155 13 37 21 225 104 58 23 63 194 182 101 188 173 44 62 218 219 174 97 107 141 46 215 185 12 192 27 79 90 57 52 26 17 92 158 128 199 111 220 59 151 163 11 136 125 106 134 94 154 83 55 206 179 80 60 139 56 72 147 93 157 156 96 38 86 15 196 31 69 164 150 217 103 65 99 168 18 102 115 127 76 67 144 7 118 178 181 197 202 41 100 50 91 20 71 131 3 167 143 54 36 48 112 8 145 195 122 120 66 105 5 19 138 78 33 64 130 116 189 14 32 126 169 87 172 25 29 > 35 1 -0.36 10 0.14 11 0.17 12 0.1 15 0.37 19 0.31 2 -0.36 22 -0.15 23 -0.15 24 0.27 25 -0.15 26 -0.15 27 0.41 28 -0.14 29 -0.15 3 -0.87 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.62 5 -0.9 50 0.4 59 0.15 6 -0.14 60 0.15 63 0.15 64 0.15 65 0.36 68 0.15 69 0.15 7 0.14 70 0.15 > 14.8 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 3 14 16 17 hydrophobe 3 18 20 21 hydrophobe 6 13 19 22 23 25 26 rings 6 28 29 30 31 32 33 rings 6 4 6 11 12 13 19 rings 6 6 7 8 9 10 11 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032D960700000009 > 104.3273 > 66.03 > 12156800 1 17391684060440907421 12422481 6 17044533914501508555 12788726 201 18412818079836024892 13165053 182 17100624783608066492 14251757 5 18411983593444684133 14279260 333 18260546715286419298 144659 178 17258778114358724743 14790565 3 18410575050393290764 15264996 44 17627504935524121895 15297060 5 18130512933513888033 15890870 6 18410292476685895413 15975801 100 17608107376977840900 17627616 140 18123190100415945437 19311894 1 18267303329554359759 19319366 153 18113616746660962232 19930381 70 16320895310368048931 20764821 26 17765713521466435485 23516275 137 17834143869356725105 404807 14 12068945482981199452 50677037 204 18336826523389234877 6287921 2 17181082752900959102 6608658 132 18271226310349961031 > 693.6 11.29 6.87 1.8 3.64 0.52 -0.21 -7.54 2.96 -6.4 -0.55 0.88 0.85 -2.71 > 1459.584 > 389.9 > 2 5 10 $$$$