22675241 -OEChem-03292406413D 52 55 0 1 0 0 0 0 0999 V2000 -6.7852 -1.7492 0.3295 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 2.1056 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -2.5972 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -0.7920 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.0380 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 2.5856 1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -2.3404 -2.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 3.2492 -1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 1.0326 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.2217 0.9794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2197 2.3234 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 1.3585 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -0.1250 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -1.0757 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.5566 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -3.4445 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 3.0260 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -1.8742 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.4990 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -0.1191 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -0.9758 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 1.0492 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -0.7150 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -1.6258 -2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 0.9373 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 0.0804 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 1.0371 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 0.2703 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -1.4939 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 -1.0013 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -1.8986 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 2.9280 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.3670 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.3896 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -4.2456 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -3.1939 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -3.8447 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.4247 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 3.9896 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.0466 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -0.1856 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.7135 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 2.0374 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -1.1156 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.9958 -3.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 1.6828 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 0.1567 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 2.3547 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 3.6726 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 1.8598 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 0.6531 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -2.4833 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 13 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 17 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 22675241 > 1 > 1 56 39 75 104 80 66 130 18 133 94 151 31 19 153 144 108 143 50 48 40 141 76 57 15 55 61 10 131 69 41 101 90 152 102 149 45 99 137 116 30 86 11 22 53 49 129 103 82 114 8 63 60 87 12 97 85 140 78 147 84 46 93 100 59 74 98 42 128 127 135 44 32 88 115 62 124 16 26 64 91 28 72 3 52 142 113 126 139 150 43 4 36 37 24 120 96 77 121 136 123 29 71 110 105 119 20 89 34 73 148 65 132 79 122 70 51 21 6 67 27 33 17 112 145 81 134 47 58 118 92 83 38 23 125 154 68 2 9 35 111 54 95 107 138 109 5 25 14 146 13 117 7 106 > 43 1 -0.19 10 0.51 11 0.26 12 0.17 13 0.36 14 -0.14 15 0.05 17 0.27 18 0.72 19 -0.15 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 0.19 34 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.42 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.99 9 -0.2 > 7 > 9 1 3 donor 1 4 acceptor 1 8 cation 1 8 donor 4 3 4 7 18 cation 5 2 5 6 9 12 rings 6 14 20 21 25 26 27 rings 6 15 22 23 28 29 30 rings 6 4 7 13 18 19 24 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0159FF2900000001 > 72.6745 > 45.672 > 10006869 2 18341321198205984578 10165383 225 17132116853489103786 10906281 52 18057331587564604321 1100329 8 18267585899715984942 11578080 2 17242162453469285437 12403259 118 17912631420041060538 13083527 12 18409172116927914781 13140716 1 18123461941606885792 13583140 156 17830439597202197158 1454969 45 17917705821307340167 14787075 74 18334013903956905963 14840074 17 17988921184837306597 14955137 171 18272093815922560100 150020 26 17268615518213719514 15183329 4 8790889605173951347 15297060 5 17417809595379577486 15927050 60 17694501850917162328 19315092 285 16661752273011452210 19319366 153 18338229466635859802 20465049 17 18131075896932511558 20511986 3 17749097873446105651 20567600 70 18337112384302670603 21033648 29 17489292054098332761 23559900 14 18196106447094497543 392239 28 18336548192417879339 437795 139 16226901110989785771 469060 322 18117531094245425190 5283173 99 18044085757888856101 57527293 21 18195817258192590051 6669772 16 17910675697861602056 8988823 20 15574436531189718134 > 575.25 12.16 3.64 1.79 8.67 0.91 0.76 -3.05 -4.11 -2.18 0.1 -0.86 -0.51 -0.87 > 1253.271 > 313.5 > 2 5 10 $$$$