22030151 -OEChem-03282420053D 60 64 0 0 0 0 0 0 0999 V2000 -4.2536 1.0034 -2.5107 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -0.4546 -3.1949 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -1.0687 -1.8709 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 5.0433 -0.9458 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 3.2372 0.0187 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 3.1703 -2.0496 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -1.1870 1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -2.9366 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.1738 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 2.4291 0.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 0.8955 1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.7277 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.1076 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.1433 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 0.8008 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 1.1979 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -0.2726 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -0.9720 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -2.1345 2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 2.1917 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 2.0344 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 0.6271 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -4.0635 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 0.2202 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -4.9075 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 2.7397 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 0.0799 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -0.0669 -2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -5.9746 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -4.6224 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 4.0810 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0172 0.3469 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 0.7481 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 3.3913 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 4.4046 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -6.7565 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -5.4044 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 2.0809 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 -6.4714 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 3.7042 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 -1.2358 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -1.7636 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.7570 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 3.1659 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 2.8795 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.3493 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -3.7164 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -4.6968 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 3.2345 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6992 -0.2358 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -6.2060 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -3.7927 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 4.8688 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0953 0.2443 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9614 0.9684 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 5.4498 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -7.5870 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 -5.1822 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 1.2479 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 -7.0800 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 40 1 0 0 0 0 5 40 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 22 1 0 0 0 0 11 33 2 0 0 0 0 12 26 2 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 50 1 0 0 0 0 29 36 1 0 0 0 0 29 51 1 0 0 0 0 30 37 2 0 0 0 0 30 52 1 0 0 0 0 31 35 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 56 1 0 0 0 0 36 39 2 0 0 0 0 36 57 1 0 0 0 0 37 39 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > 22030151 > 1 > 2 126 46 18 33 142 131 51 134 160 103 139 130 141 55 162 125 58 85 127 81 147 145 120 108 49 137 143 30 44 144 98 110 61 113 129 136 75 115 135 35 86 94 50 84 73 88 128 153 122 27 151 112 97 62 124 60 148 71 166 105 78 41 106 154 70 39 99 95 167 152 155 111 72 150 23 123 34 96 66 92 40 63 64 42 6 118 13 59 116 7 79 32 47 114 45 165 158 25 11 80 90 109 76 12 161 107 15 56 19 91 133 22 8 138 101 77 100 52 82 159 117 14 146 9 119 36 28 89 164 121 65 53 48 93 102 156 140 83 37 68 69 54 67 10 26 29 31 43 87 132 74 149 163 24 104 5 16 21 38 17 157 20 57 3 1 4 > 54 1 -0.34 10 -0.6 11 -0.62 12 -0.62 14 0.31 16 0.41 17 -0.15 18 0.48 19 0.41 2 -0.34 20 -0.15 21 -0.15 22 0.31 23 0.41 24 -0.14 25 -0.14 26 0.41 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.16 39 -0.15 4 -0.34 40 1.16 41 0.15 44 0.15 45 0.15 46 0.36 49 0.4 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 7 -0.62 8 -0.9 9 -0.62 > 9 > 12 1 10 donor 1 11 acceptor 1 8 cation 1 8 donor 3 10 12 26 cation 3 7 9 18 cation 3 9 10 16 cation 6 11 22 24 27 32 33 rings 6 12 26 31 34 35 38 rings 6 13 14 15 17 20 21 rings 6 25 29 30 36 37 39 rings 6 7 9 13 14 16 18 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0150274700000002 > 114.8243 > 61.449 > 10319688 140 18411421670035730954 10369192 42 17677045875798095749 11093857 51 18340470245531731186 11135926 11 18335132137879992129 11297010 23 18336259128175667677 11331351 85 17770774616074427585 11377469 6 17840302229810243763 11477941 20 17690844454769343062 117089 54 18343575236800924887 11763715 3 17617398185955905926 12660671 118 17895739722056804512 13540713 5 18129391393352584521 13690498 29 17478890485195616666 15444296 121 17620192032249155881 15664458 157 18049162473388049749 15705408 1 18190180079483783348 15803439 3 18120359115514269694 21716022 299 18269561541870126280 23522609 53 17916886620804794177 24180151 248 18188491264015510029 24771750 20 18334583464402948842 25019877 29 18189055467930382188 255183 451 18197214742088532219 3103668 31 17544193143822789610 3388396 114 17905075577021889686 4017518 198 18337963406565897388 4516262 110 18335979853140571281 45266715 3 18340219544217099364 6669772 16 18336551598252591122 6700243 42 16979858433121628710 6898599 12 17611760294166684796 > 749.65 18.7 10.19 2 23.62 10.61 -0.9 -3.93 -8.25 -35.36 -3.82 1.73 1.06 -1.46 > 1662.69 > 400.8 > 2 5 10 $$$$