71736 -OEChem-05092407213D 48 51 0 1 0 0 0 0 0999 V2000 6.8652 2.9024 1.4140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 3.3712 -1.4522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -0.1661 1.1968 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 0.9101 -0.4359 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 2.5090 -1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -4.0990 -1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -3.5335 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -2.3145 0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -2.4163 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 4.2861 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -2.3970 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -2.0414 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.3254 -0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 0.9634 0.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 1.4955 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.9663 1.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6814 -2.7711 0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4442 -3.2945 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -1.9059 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 -0.7710 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 0.1009 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -0.2073 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -1.8737 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -2.6255 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -1.0794 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 0.9326 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 1.1343 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 1.4163 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 2.2207 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 2.4356 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 3.0965 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4158 2.3169 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6729 3.0457 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -2.3746 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -3.5742 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -0.0748 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.1608 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 -1.6301 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 0.3164 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -1.0130 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -1.2775 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -1.4498 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -4.0376 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 0.2515 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 0.6085 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4199 2.8119 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0930 2.7667 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5098 4.1282 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 43 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 31 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 2 0 0 0 0 15 32 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 71736 > 1 > 1 76 225 144 28 168 121 175 97 105 99 68 222 95 118 82 201 157 186 207 58 8 219 182 101 143 178 134 155 223 139 209 176 130 138 25 132 106 192 53 147 152 38 107 214 140 98 204 54 100 216 215 93 135 104 195 150 115 46 141 199 56 220 218 18 184 208 89 103 102 88 197 77 90 189 165 67 171 154 145 120 62 117 174 80 43 128 78 213 146 48 39 84 3 37 123 156 12 35 110 36 217 116 131 57 92 129 224 79 173 40 112 198 163 7 11 206 32 149 203 127 16 114 15 180 87 136 210 60 27 170 83 200 205 202 74 122 49 113 33 47 181 159 66 109 193 30 226 65 20 151 177 91 153 185 45 23 51 179 211 34 142 55 167 5 41 119 191 190 52 187 133 4 59 183 13 158 96 63 19 212 194 221 31 148 26 160 125 9 17 42 164 50 72 69 161 126 108 166 172 137 29 124 71 169 81 73 111 44 2 24 196 85 21 61 70 188 86 64 162 75 22 94 14 6 10 > 37 1 -0.14 10 -0.57 11 -0.39 12 -0.65 13 -0.57 14 -0.34 15 -0.34 16 0.44 17 0.28 18 0.58 19 0.12 2 -0.14 20 -0.28 21 0.37 22 0.37 23 0.57 24 0.71 25 0.43 26 -0.05 27 -0.05 28 0.43 29 0.15 3 -0.45 30 0.15 31 0.54 32 0.2 33 0.18 38 0.37 4 -0.29 43 0.5 44 0.15 45 0.15 5 -0.08 6 -0.57 7 -0.65 8 -0.57 9 -0.57 > 8.6 > 14 1 10 acceptor 1 12 donor 1 13 cation 1 14 acceptor 1 15 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 9 24 anion 4 11 16 17 18 rings 5 5 14 15 28 32 rings 6 13 26 27 29 30 31 rings 6 3 11 16 19 20 21 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0001183800000001 > 74.7285 > 72.859 > 10439779 11 18194955473764673040 10673678 19 18340772559457691683 10675989 125 18412263909302672472 11135609 127 18339916022667290897 11621639 179 18188493467633894076 12422481 6 17749114404300104189 12925494 130 18334016107522756267 13617811 41 17762329619633797127 14117953 113 18268997497169692550 14725015 67 17897160226529040080 18335252 114 18266462010022837118 19053607 189 18194399120723399464 20511986 3 18130785711408306808 20715895 44 18411419523100670200 21033648 29 17895199930572531362 21049683 118 17530963587714427227 21298829 104 18409728499829114548 21716022 299 14906224668495174054 22122407 14 18263374585904139713 23522609 53 17202215006564246305 23559900 14 17917163732263913054 23569914 2 17171479322466468365 249057 3 18340489954894578486 25269216 80 16844715556649907341 2838139 119 18261949640319953623 3388396 114 16683722022520063500 3711267 37 17915184517061291153 474113 269 10881406452775982577 5109719 28 18335150760931677233 5951187 136 18272378529420481852 6898599 12 18201434830946072223 99344 41 18410008862324990349 > 640.16 19.25 5.72 1.38 24.94 0.55 0 -25.52 0.73 -2.29 -1.14 -0.31 -0.05 0.75 > 1311.801 > 372.4 > 2 5 10 $$$$