49792402 -OEChem-04262402563D 42 45 0 1 0 0 0 0 0999 V2000 6.6515 2.3801 -0.2639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -1.7860 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -0.3606 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -1.4478 1.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -1.5392 -0.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8789 -1.1375 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -0.1629 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 0.6196 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -0.5568 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 0.0508 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.7159 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 0.8768 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.8434 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 1.9831 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.5106 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.3196 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 2.2472 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 2.7954 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.1924 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 0.3081 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -1.8495 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 1.4188 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.2596 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -1.8677 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 -1.0555 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -2.5181 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.0009 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -0.9314 2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 2.4309 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.6600 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -1.9959 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 2.9010 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 3.8568 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0882 0.0707 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6687 0.9240 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -1.7783 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -2.8072 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.8492 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 2.2470 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -2.4793 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 -2.9291 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7919 -1.4829 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 40 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 49792402 > 0.6 > 10 130 30 84 119 170 33 89 143 88 156 163 52 77 147 99 15 109 46 62 63 118 25 115 153 43 20 160 148 81 135 71 61 75 38 149 87 129 97 164 67 152 131 16 165 95 65 27 1 124 114 138 159 26 162 60 125 76 6 48 145 128 101 79 14 122 41 57 167 96 133 123 174 68 36 126 73 18 55 103 166 82 98 13 86 141 142 51 59 69 110 105 56 21 94 39 72 22 172 144 100 117 169 37 113 132 66 85 90 47 158 127 24 7 173 32 111 58 2 93 157 74 107 136 104 140 161 168 78 11 3 12 17 154 9 19 121 80 8 151 137 64 49 116 83 4 23 29 139 102 44 155 40 34 35 45 42 120 112 150 54 106 146 108 50 70 134 28 92 171 53 5 31 91 > 36 1 -0.18 11 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.14 22 -0.15 23 0.18 24 -0.15 25 -0.15 27 0.27 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 5 0.6 6 0.01 7 -0.2 8 0.05 9 -0.14 > 3 > 8 1 2 acceptor 1 2 donor 1 3 donor 3 3 4 6 cation 5 3 4 6 7 13 rings 6 10 12 16 20 24 25 rings 6 8 10 12 14 17 18 rings 6 9 11 15 19 22 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C5920000000A > 67.7274 > 40.626 > 10042902 136 16772373236318586983 10595046 47 18410290311199211099 11089746 13 18261115167182259654 11135609 12 7925369419951913032 11524674 6 13190333587030185233 12107183 9 17688023115878073058 12236239 1 18187359901141881411 12553582 1 13614234837288959543 12616971 3 18188495657771743793 12633257 1 16588586530551539436 12788726 201 18342172246582017555 12821665 9 18339924921850012597 13533116 47 17676481697441583186 13583140 156 13623536770348152657 13726171 33 18131079195161427313 14251758 9 14706925138002530242 14251764 38 18335427897559531820 14528608 73 18411420618090464252 14739800 52 18338505435485804464 14790565 3 17480877324825481665 14955137 171 12535344653429875435 15463212 79 18260824891528078507 15537594 2 16056875828004003959 15961568 22 18409733967454656868 17349148 13 17603589590809389331 19377110 9 18410299094813422971 20157964 124 18040150721415129834 20511986 3 18187914088760482941 20775530 9 10302443121529337804 21033648 144 17603302656961166622 21033648 29 15719387309052157270 21033650 10 18125467257468762556 21315763 191 9439404623126462920 22950370 63 10735875075725887162 235170 7 17131843018773974900 23557571 272 17989205897897598585 23559900 14 17700693952201430534 2838139 119 18409732898202640732 329604 57 18411698824744943947 3472631 163 18265615377685314613 34797466 226 17775573051942217669 351380 3 11959734858659480588 3737641 26 11815357969578628276 4149490 64 17385719163449591739 4325135 7 18412261744269461159 474 4 17967258589345467912 5104073 3 17894919498697868096 5385378 56 12036269617275910157 543368 44 18409168814298641005 67856867 119 18336542703665718522 6898599 12 18341047411922516501 7226269 152 13045933604110135191 7237137 82 18272083886512150669 9981440 41 18187654625686675074 > 500.53 15.67 2.54 1.35 4.47 1.11 0.06 5.37 -3.17 -0.16 0.19 0.67 -0.45 -1.88 > 1107.453 > 270.5 > 2 5 10 $$$$