46913221 -OEChem-03282404403D 42 45 0 1 0 0 0 0 0999 V2000 7.2934 1.7091 -0.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 1.0729 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -1.3716 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -1.2931 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 0.7720 0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -3.4722 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 0.2097 -0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0297 0.7355 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 0.6140 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 0.7931 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 0.8048 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -1.9096 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -2.2713 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -0.2932 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -0.1138 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 1.1628 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 1.1744 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -0.2333 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -3.2537 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -0.9494 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 1.0031 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 1.3534 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 -0.4930 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 2.0128 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0259 0.5036 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 1.7332 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 0.6417 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 0.1285 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 1.7702 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.6213 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 0.6462 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 0.6580 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -1.3615 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.0550 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 1.3021 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 1.3195 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -4.0752 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 -1.9519 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6535 -1.4438 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 2.9639 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0871 0.3155 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1356 2.4872 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 2 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 46913221 > 0.8 > 1 26 43 181 56 36 32 148 116 55 118 79 58 65 151 102 93 123 187 50 159 168 161 16 167 3 172 80 101 52 175 29 158 150 127 177 78 120 89 128 173 106 182 174 129 179 73 92 113 84 112 171 108 91 63 98 54 103 75 153 45 87 122 147 88 104 169 53 13 178 95 138 143 180 121 82 51 23 170 68 126 191 160 41 94 62 24 135 100 188 165 166 190 144 70 109 157 21 44 19 40 66 7 85 48 176 18 110 37 164 136 146 154 59 186 60 31 189 162 152 99 156 155 163 33 140 67 71 61 5 119 134 69 42 142 34 125 130 14 81 133 183 4 30 38 105 90 25 12 139 184 132 17 111 77 185 47 46 107 149 97 115 22 137 57 28 39 141 117 72 27 145 83 124 11 8 64 131 49 86 2 76 9 114 35 96 20 6 15 74 10 > 38 1 -0.19 10 -0.15 11 -0.15 12 -0.3 13 0.04 14 0.71 15 0.05 16 -0.15 17 -0.15 19 0.08 2 -0.28 20 -0.15 21 0.14 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.57 7 0.4 8 0.3 9 -0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 13 cation 5 2 15 18 20 21 rings 5 4 6 12 13 19 rings 6 18 21 23 24 25 26 rings 6 9 10 11 16 17 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBD6C500000001 > 46.5655 > 40.699 > 10595046 47 18341610374733744469 10693767 8 17418098659563364598 10835480 77 18337104576062558861 10906281 52 18115042851834102537 11719270 70 18341607093041627058 12166972 35 12396302560390747487 12236239 1 16515681169508164273 12516196 113 8862948268901075628 12633257 1 16732984271028714398 12730499 353 18413393133382008339 12788726 201 16916790626666812017 12977781 61 17677918801899330306 13150687 139 17988652895779739862 13257819 101 18040424490940625390 13540713 5 17558283024338455627 13668630 136 16343698859838248957 13673619 4 11096166348734964451 13685833 64 9871750195521731565 13782708 43 10303804381105862429 13968360 50 18341613698769978142 14118638 360 18343018853624593185 14251764 30 10375878467527933196 14341114 176 8790878588724949999 14420673 8 10303816488713622029 15021287 119 11674883325032281267 15475509 35 12463291341526752028 15537594 2 17632853123406445271 15849732 13 18260551160830693548 15961568 22 18040998423374057117 17980427 23 17458630076461185694 18335252 98 18335144207376228459 18608769 82 18262524809967178155 18681886 176 18339077215528281440 20197701 30 18342462573417831134 20554085 129 18201706376284929434 20567600 254 18272089418271466998 20645477 70 18200594683834865823 21267235 1 11671780490434177641 21344244 181 16702037386868305222 21403212 168 18409724055181398570 21521239 73 16630538315004416076 22122407 14 17168721837266275004 22393880 68 17774712169050718279 23035841 295 13110966435511807365 23559900 14 18188781526162771183 23569914 152 16407330612319956885 24771750 20 17899147276296551581 2838139 119 18260827150184672756 3004659 81 18264486187617109115 3103668 31 17911792785002138167 3411729 13 18260825978080776066 3472631 163 17458632236940413869 4072396 5 18336256891067009472 5104073 3 18261680251655293731 57634706 306 18057589057621172280 59755656 215 18412823586369467233 59755656 520 18272082846950802054 8863177 126 10735577125386959333 9962374 69 8213844960988926329 > 501.11 17.62 2.68 1.27 8.9 2.68 -0.1 -12.58 -3.16 -1.83 -0.71 -0.72 0.1 1.12 > 1105.132 > 271.8 > 2 5 10 $$$$