5460935 -OEChem-04192422303D 45 45 0 1 0 0 0 0 0999 V2000 -1.5641 0.1770 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -0.4069 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -2.6429 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 0.1389 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -3.0454 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 2.8074 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 1.0411 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -1.8957 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 1.2307 -2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -2.1469 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 3.8588 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -1.5795 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4364 -0.3722 -0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6131 -2.0372 0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4798 0.7141 0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7463 -0.8720 0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9731 0.6495 0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2238 1.8579 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 0.0322 0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0994 -0.8153 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2245 1.6205 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -1.4064 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 3.0922 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -1.3624 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -0.6979 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 -2.4903 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 1.1423 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -1.2511 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 1.2467 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 2.3555 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 1.5060 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.6277 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -0.2152 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -2.3181 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 0.4578 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -3.3259 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -2.0944 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -0.6288 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 2.3509 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 3.4242 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 3.2515 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 0.6178 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.4309 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -2.5149 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 3.6090 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 5460935 > 1 > 1 29 155 3 131 154 163 95 56 142 77 145 186 119 38 200 166 91 12 178 127 193 60 88 118 98 185 47 71 85 99 48 135 110 126 120 130 68 188 76 79 175 198 78 113 111 39 52 43 128 72 16 190 2 61 49 34 146 152 134 168 108 180 89 14 164 23 70 92 93 109 156 133 97 122 192 22 24 75 162 74 194 4 9 172 64 25 124 107 81 137 182 183 59 103 37 153 160 117 32 94 179 158 40 8 11 57 21 159 36 115 191 15 87 45 173 123 28 136 165 17 5 174 10 35 187 189 19 7 66 150 13 65 83 132 106 105 101 181 69 46 176 138 149 33 55 167 161 86 195 125 73 140 90 51 157 84 54 147 53 31 169 144 67 50 148 20 30 18 27 139 42 102 197 62 177 151 6 104 41 196 100 121 114 171 26 58 80 141 170 44 82 184 63 129 143 96 199 112 116 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.45 22 0.28 23 0.34 3 -0.68 34 0.4 35 0.4 36 0.4 39 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 9.2 > 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings > 23 > 8 > 0 > 0 > 0 > 0 > 1 > 4 > 005353C700000001 > 54.1785 > 101.606 > 10382601 240 17399820201863407121 10756046 5 18263080092475301087 12553582 1 18113899300138876138 12633257 1 17915743085413697448 12788726 201 17986694747212102193 13009979 54 18341903986555012312 13140716 1 18340775935318083835 13583140 156 16629941301354510466 14181834 199 17896310505709170340 14955137 171 18117582659253412074 15420108 30 17622160170736377697 15442244 35 18410857659420533792 16945 1 18197507422518568203 17492 89 18265893734136252419 17980427 23 18060137630694393604 1813 80 18040151791146621776 18186145 218 17168973629918622623 18981168 100 15864926489350817397 192875 21 18413101767137813045 20600515 1 18270973328001675028 20715895 44 18263341669686454085 21069387 34 18131343124626819815 21330990 113 17906182754437430488 23402539 116 18270111293109251035 23419403 2 16680837823105062017 23557571 272 17702952572681157601 23558518 356 18337116768978606427 23559900 14 18130493219608380386 23598291 2 18335145314258939550 312423 11 18263937690318218587 394222 165 16814027267389509536 4175511 71 18188219723208204456 4409770 3 17756131294593790340 6992083 37 18337397036784501057 7164475 11 18339921649126897279 7364860 26 18191870243641079308 74978 22 18261116330232349051 7615 1 18340779250747947441 81228 2 17898014521425835112 9709674 26 18265046027803516763 9981440 41 17542222806026904792 > 408.77 7.41 3.72 1.39 2.35 1.85 -0.11 -3.52 0.12 0.44 -1.07 -0.02 0.88 -1.59 > 817.324 > 237.1 > 2 5 10 $$$$