115237 -OEChem-04252422463D 58 62 0 1 0 0 0 0 0999 V2000 -9.6854 -1.2615 -0.2050 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 1.8578 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -2.1947 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 2.1691 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 0.5872 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 0.6737 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 1.7853 0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -1.6236 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 0.1449 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 0.1041 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 1.0146 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -0.3066 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 0.5709 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 0.2165 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 0.5704 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.2908 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -0.0913 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 1.7394 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 -0.9944 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0780 1.4227 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 0.0754 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -0.6511 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 -0.1754 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 1.0317 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -1.3307 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 0.6869 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -1.4495 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.5515 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0589 0.3784 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4159 -1.7941 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3965 -0.8953 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -0.8802 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 1.0874 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -0.6016 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 0.9575 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.0698 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -0.2539 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -1.3516 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.4295 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 1.2594 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 0.9119 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -0.7890 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 1.2962 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.3766 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 2.6632 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 1.9226 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9399 -1.2012 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 1.4054 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 2.2003 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 0.0929 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 -0.1591 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 -2.1581 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -3.3520 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -2.3830 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -2.9147 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 -2.0148 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 1.0808 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7118 -2.7766 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 15 2 0 0 0 0 8 22 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 M END > 115237 > 0.8 > 1 132 44 18 160 78 17 106 66 113 147 37 29 122 120 41 142 10 158 140 43 100 47 152 92 3 116 139 101 125 157 38 137 133 59 4 141 55 103 36 48 138 162 60 95 15 63 104 167 33 151 42 61 146 62 127 7 153 135 51 73 168 46 91 71 128 118 65 111 58 149 23 83 123 31 39 166 84 129 25 136 161 12 164 52 5 35 85 143 77 126 21 88 40 2 81 98 70 76 163 74 97 14 107 56 27 93 156 30 90 105 54 108 115 124 109 148 53 159 145 64 86 67 19 165 45 68 114 155 144 57 96 154 24 119 16 20 75 50 117 13 150 131 80 112 134 49 69 94 79 9 11 130 34 99 28 32 102 72 26 6 121 87 110 22 82 89 8 > 30 1 -0.19 12 0.27 13 0.27 14 0.27 15 0.11 16 0.14 17 -0.12 18 0.3 19 0.34 2 -0.02 22 0.45 24 0.62 25 0.03 26 0.14 27 -0.15 28 0.14 29 -0.15 3 -0.68 30 -0.15 31 0.19 4 -0.57 5 -0.81 52 0.15 56 0.4 57 0.15 58 0.15 6 -0.42 7 -0.41 8 -0.62 9 0.18 > 6 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 acceptor 5 2 7 15 23 26 rings 6 23 26 27 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 18 19 20 21 22 rings 6 6 8 17 22 24 25 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001C22500000001 > 53.2408 > 50.874 > 10 15 17704353286349873293 10299344 5 18413388739303338751 10391435 84 17313106397089562051 10595046 47 18410572851670566497 11135926 11 13758072970627429693 11315181 36 18410575085881832657 11456790 92 11600007652105970150 11497681 19 18336823182368181247 11524674 6 16128653081516914207 12013929 94 18339926017378071843 12082328 90 18201719531432393013 12089408 11 18344146986312958745 12236239 1 18131069325226145808 12592606 108 18343303656488600484 12664476 115 17894347792393222532 12838862 33 15936402377218151416 13617811 41 16153428333627479078 14118638 360 16443619104388077848 14251764 18 18410573993741392229 14251764 46 18410292523064923632 14856354 85 17846493769117738751 14933364 13 18411418401518431616 15183329 4 18334857203700207971 15198563 99 16660635207730882189 15419008 47 16081079403193986237 15461852 350 18412267242318138789 1577012 14 18336826399277606481 15840311 113 18409452514601310988 15849732 13 17821446876619593919 16120349 18 18187085092044397060 1754911 235 18333447634473429471 19301679 30 17488470676864381342 20105231 36 16415482657599293926 20771845 140 17060332978260587838 21095086 128 18412262835027682399 21150785 3 18333731333958414707 21315763 28 18413671300849012961 21360443 126 17676212411761536434 21772524 286 17773046259265957113 21781055 127 13541918961023717417 21792938 703 17823142379880370819 21792961 116 16988565671875649337 22224240 67 18040152929218055370 232437 2 18412545401749103334 23516275 137 18128556902276262163 24771293 8 17821451239910818861 3178227 256 15913326905469720538 335507 130 18202562890988992423 3663271 9 18341331111390956545 4073 2 18113623421188320610 4098825 35 18410010996781214464 4325135 7 18411980278209849503 4625314 4 18408321103454562901 59520757 100 16298959765784435354 67123 10 18413671327003646120 9663363 56 15936405658562752597 9831232 110 18126287441688496254 > 593.16 31.31 1.98 0.96 12.34 0.48 -0.11 4.91 -2.78 -1.55 0.07 0.22 -0.01 -1.04 > 1288.803 > 324.2 > 2 5 10 $$$$