32580875 -OEChem-04242406123D 43 45 0 0 0 0 0 0 0999 V2000 4.7157 -1.1766 1.2875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -1.7478 -0.7896 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -1.6448 -1.1477 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 -2.5091 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 -2.0301 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -1.2906 -2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -2.0058 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 4.4632 -0.0011 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5376 3.1716 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 -0.0776 -1.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.7085 0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -2.5851 -0.0662 N 0 5 0 0 0 0 0 0 0 0 0 0 1.3529 3.3502 -0.5658 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4913 2.3499 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 3.0402 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.9357 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 2.0446 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -1.9011 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -2.1885 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.3084 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -1.7335 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -0.0581 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -2.1409 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -1.8536 2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 1.0134 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 0.1169 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 2.2598 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 1.3632 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 2.4345 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 2.5793 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 2.5496 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 3.1714 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 4.0227 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 2.1266 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 2.1949 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 0.1885 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -2.3373 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.5091 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -2.2298 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -1.7226 3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 0.8800 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 1.5162 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 3.3910 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M CHG 3 8 -1 12 -1 13 1 M END > 32580875 > 1 > 1 23 210 216 74 158 195 223 134 94 207 174 114 87 78 24 57 145 177 113 53 188 129 109 159 218 172 171 38 187 50 156 150 130 152 54 108 110 200 186 178 95 100 45 173 211 142 51 189 125 162 20 220 80 99 164 89 123 22 151 122 18 221 157 179 93 146 8 11 182 126 193 209 12 105 25 103 32 70 155 16 124 61 31 101 96 198 153 140 90 181 36 66 119 183 192 213 219 59 215 15 47 112 37 136 203 67 217 170 154 79 208 149 137 3 147 56 41 14 166 4 214 82 55 88 33 115 35 107 85 201 65 117 72 185 127 141 205 206 128 5 77 165 131 48 106 180 83 21 163 138 222 64 104 190 197 34 175 133 132 160 75 111 161 102 118 204 68 212 139 184 191 27 43 69 86 116 71 30 73 42 167 199 17 6 92 98 19 29 202 196 40 58 39 26 176 60 169 91 148 97 194 46 62 13 81 76 28 52 84 49 168 121 44 143 144 135 63 9 120 7 10 2 > 36 1 -0.18 10 -0.79 11 -0.7 12 -0.29 13 0.91 14 0.06 16 0.63 17 0.25 18 -0.01 19 -0.15 2 1.45 20 -0.25 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.13 28 -0.15 29 -0.15 3 0.85 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.65 7 -0.65 8 -0.52 9 -0.52 > 7.6 > 13 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 11 14 15 16 17 rings 6 18 19 20 21 23 24 rings 6 22 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01F1250B00000001 > 61.6497 > 66.102 > 11221954 11 18264496259024910316 12107698 1 18339918311689784935 12156800 1 16109259525231169871 12403260 363 18266728263445539826 12422481 6 18050538800132193730 12633257 1 18334850602362133180 12925494 130 17978518529830508041 12978246 48 18338796835678222369 13122387 1 18408323280861037629 14251751 93 18410290294578303505 14251757 17 18201444614606778459 14251764 38 18339077197962919984 14466204 15 18336253601090509666 14790565 3 18047751787691976772 15238133 3 17969231049140235490 17093844 170 18265049137739562760 19930381 70 17690841585487946375 20567600 299 18130783490625677408 20764821 26 18188790412418269636 21860390 5 18413106182438033566 21864079 5 18269548343815336179 22749437 52 18265047127372731393 23227448 37 18411139109102259227 23558518 356 18263645228857239273 25265897 201 17844831225373006991 3052486 1 17899137118513298660 35225 105 15575575685344375305 469060 322 17240482529300103031 5081480 168 17627271993487951670 508706 21 18187653496289266403 57091435 65 17829041009826473835 5895379 119 18129650898885312146 7226269 152 18115870694570497478 7832392 63 18339643326287267703 > 551.24 8.91 4.83 1.88 3.09 3.87 -0.11 2.25 -1.02 0.5 0.25 -0.17 -0.99 -0.14 > 1152.361 > 313.4 > 2 5 10 $$$$