43909072 -OEChem-04162410203D 43 45 0 0 0 0 0 0 0999 V2000 4.2904 1.2926 0.0416 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 2.3999 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 1.1222 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.6128 1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.1641 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 1.7652 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -2.9684 1.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 1.4313 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 1.6533 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 2.1178 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.8558 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 2.2289 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 0.9670 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 1.5999 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 0.4081 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 1.2567 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -1.3448 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 -0.1622 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 -0.1363 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.0015 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -1.2769 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -1.2511 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -1.8639 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 -1.8213 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -3.1410 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -3.5799 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 2.5673 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 0.3241 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 2.7648 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 0.4966 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 2.2428 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 2.2207 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -0.0613 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 2.2796 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 0.2518 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5742 0.2972 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.6327 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.7213 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -1.6755 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -1.4209 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 -2.6894 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -3.6685 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -4.4637 0.7160 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 8 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 43909072 > 0.8 > 2 179 213 165 108 77 91 40 128 134 61 101 210 152 4 106 37 161 81 167 160 157 185 80 189 33 139 162 209 27 154 62 200 83 109 174 142 6 119 73 31 94 41 175 12 150 199 70 120 188 207 170 110 43 155 76 55 131 96 104 124 64 125 113 202 206 145 214 196 195 69 42 182 26 89 65 51 102 203 66 19 18 54 193 187 68 211 107 36 138 71 169 205 127 135 60 46 204 13 163 186 183 176 86 28 92 87 121 192 151 130 93 16 103 29 21 201 197 166 140 141 148 7 45 67 97 198 116 63 184 129 122 88 126 57 149 164 180 177 181 118 171 9 44 191 143 82 1 212 208 194 3 123 75 146 85 53 98 168 172 78 173 178 15 84 147 34 132 153 5 156 22 190 117 35 38 50 100 49 105 56 17 159 95 79 11 48 72 112 133 58 23 10 59 115 215 111 52 99 14 8 47 144 32 24 137 20 74 39 114 90 25 30 136 158 > 41 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.2 15 -0.14 16 0.57 17 0.2 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 33 0.42 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 0.12 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 15 18 19 21 22 24 rings 6 7 17 20 23 25 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 029DFFD000000002 > 67.7958 > 45.691 > 10763959 59 8574447429841732601 11089746 13 9007065643162959353 11595378 159 15769499711967277667 11796584 16 17916310450430403341 12422481 6 17489310725006717223 12596602 18 17132117956778318945 13150687 139 18044120028050207292 13533116 47 18343023306761835529 13583140 156 17488160643843894696 1361 2 18335986449375991730 14251740 57 18131075883388162006 14347332 77 18409448056071692805 15001296 14 18199743807679232791 15119646 104 18413389831047847751 15238133 3 9655276139523688958 15250474 111 18272644645794900343 15348495 7 11959726097147743157 15537594 2 17988361563562628823 15799311 1 18269010794330223435 17134984 74 18337105778236657127 17138139 8 17772459329607021486 17857418 61 18343862204401178287 18365409 1 17978517760745388828 19301679 30 18409174299309423401 19315092 285 18271520897550349722 20567600 247 18341047506247733615 20645477 70 18259707808798496432 21197605 99 18339926025403770418 21285901 2 17676486129373052948 22224240 67 18341044229462435416 23516275 137 17201112315590507134 25222932 49 17775279516908291117 314194 84 18411702114637268857 33382 64 18342179972943248825 338550 245 18338800134165685247 4340502 62 17988916808614116584 46194498 28 17604148241748675733 463206 1 18271524316418643695 5104073 3 18202002071492564881 513532 50 13262688015322627458 5326457 24 18412545410059190241 7970288 3 18268428122261778599 > 506.37 15.53 3.65 1.41 21.99 2.65 0 6.02 -0.4 -4.38 -0.38 0.22 0.18 -0.9 > 1077.172 > 279.9 > 2 5 10 $$$$