54750673 -OEChem-05052414233D 43 44 0 1 0 0 0 0 0999 V2000 1.0269 2.6166 1.8534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 4.2791 -0.5342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 2.1311 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -3.1228 -1.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.2744 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 1.8979 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.5830 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -0.2950 -0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -0.8011 0.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -0.6968 -0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4404 0.2255 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1916 1.6606 -0.5403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5240 -2.1294 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 -0.0942 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.9764 -0.0191 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9549 -2.3343 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -0.8364 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.6474 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.8021 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 1.3736 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -0.6592 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.1601 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8893 -2.6708 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -0.7844 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 0.2172 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -2.6092 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -2.0948 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -3.9811 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -2.5463 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -2.7761 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -0.4153 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 2.3921 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 2.7473 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 1.0383 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 1.7065 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -3.6895 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -0.6747 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.6929 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -2.9475 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -3.0485 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -3.1896 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 0.2138 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -1.1368 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 31 1 0 0 0 0 9 22 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 54750673 > 0.8 > 1 108 37 147 13 63 138 132 74 119 134 60 115 34 93 57 118 112 8 142 20 41 148 153 143 9 76 128 136 117 101 100 144 104 94 127 61 102 111 123 107 78 129 6 96 54 16 106 151 64 126 133 43 32 86 80 97 56 150 59 51 10 91 105 137 122 52 46 25 149 29 145 55 141 79 124 135 31 17 28 12 88 58 36 82 125 139 40 152 66 84 42 69 67 140 62 18 116 30 39 3 38 146 15 77 98 47 26 121 103 81 89 49 21 44 87 24 71 120 130 45 53 11 4 65 99 7 22 5 131 75 33 19 27 48 72 83 85 2 35 113 50 109 90 95 68 14 70 92 73 23 110 114 > 25 1 -0.29 10 0.14 11 0.3 12 0.28 14 -0.12 15 0.28 16 0.14 17 -0.06 18 0.58 2 -0.29 20 0.71 21 0.57 22 0.33 3 -0.43 31 0.37 36 0.4 38 0.45 4 -0.68 42 0.36 43 0.36 5 -0.53 6 -0.57 7 -0.57 8 -0.73 9 -0.99 > 5.2 > 10 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 13 14 15 16 17 rings 6 3 10 11 12 14 20 rings > 23 > 0 > 5 > 0 > 0 > 0 > 1 > 10 > 03436DD100000001 > 52.1708 > 50.768 > 1100329 8 18409735041006121673 11680986 33 18339631360471470585 12011746 2 18336823083610066623 12173636 292 17760924048763122020 12553582 1 18335412483016670186 12714826 92 17967526839991345302 12788726 201 18188778223997344818 13027679 85 18411699863689166729 13140716 1 18265625462395035411 14178342 30 17403742636765689267 14223421 5 18194960983442575721 14790565 3 18050294673843837900 14863182 85 17398955371411938222 14955137 171 18192174645195239043 15042514 8 18263365785184048090 16945 1 18412260649184669335 17804303 29 18410862061751462643 1813 80 17676761084842505004 19591789 44 18122627154188259607 20510252 161 18053097316355852920 20600515 1 18270413693409773324 20905425 154 18052268576218849380 21029758 27 18187094944081662655 21033648 29 17988630857816955147 21330990 113 18121506743222604400 21421861 104 18046628081784539025 21501502 16 18053668250510825219 23184049 29 18266458887412456735 2334 1 17978231896059152991 23366157 5 17898290760526428964 23419403 2 16829175110177707817 23557571 272 18342468002477981102 23559900 14 18267296719457168985 23566358 27 18047760578513150084 2748010 2 18335968840158277877 283562 15 17908419152208859120 3178227 256 18337404738621212297 350125 39 18408896139799636185 352729 6 17615958920507084978 43471831 8 17545322337789667524 4409770 3 18044362834338722044 7097593 13 18269839872645705682 7364860 26 18050573133810444130 81228 2 18337371791082954962 > 437.76 6.48 4.58 1.28 3.01 2.1 0.02 -5.14 1.21 0.8 -0.67 0.25 0.49 0.2 > 892.869 > 253.5 > 2 5 10 $$$$