70687149 -OEChem-05102415103D 68 72 0 1 0 0 0 0 0999 V2000 2.0287 -2.0985 -1.5008 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -1.5403 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -4.0800 1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 -2.7587 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -2.2347 -0.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -3.4269 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.2801 -2.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 0.9447 -1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -0.4226 -1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 0.0163 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 1.7893 -1.8095 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5682 0.6089 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -1.2177 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 2.7575 -0.7957 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 1.4145 -0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.2545 4.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 4.0522 -2.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 1.0245 -3.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -3.6219 -0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5355 -2.4987 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4194 -2.9137 0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1448 -1.3138 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3984 -2.9229 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.8237 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 0.6388 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 1.9173 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.7342 0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0600 2.9084 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 1.6802 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.9942 2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 0.2122 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 1.0845 2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4249 1.6337 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2920 3.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 0.1640 3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 1.7665 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 0.1469 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 0.7762 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 1.6307 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 0.8328 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1847 1.7405 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -4.4825 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -2.3259 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -3.3136 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 -1.2452 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -3.9524 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -2.4160 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -4.7706 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -3.5862 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 0.2111 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -0.1036 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 2.1033 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 2.5367 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -1.7664 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3866 1.5461 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 2.4022 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -0.1675 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -0.8751 4.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 4.1672 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 4.7582 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 2.3955 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4746 4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.1614 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.7417 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 2.1460 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5645 2.5677 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 0.2984 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 1.6640 -3.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 8 31 2 0 0 0 0 9 38 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 25 2 0 0 0 0 11 26 1 0 0 0 0 12 24 2 0 0 0 0 12 33 1 0 0 0 0 13 31 1 0 0 0 0 13 54 1 0 0 0 0 14 28 1 0 0 0 0 14 33 2 0 0 0 0 15 27 1 0 0 0 0 15 38 1 0 0 0 0 15 56 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 58 1 0 0 0 0 17 28 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 41 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 35 2 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 55 1 0 0 0 0 34 37 2 0 0 0 0 35 57 1 0 0 0 0 36 39 1 0 0 0 0 36 61 1 0 0 0 0 37 40 1 0 0 0 0 37 62 1 0 0 0 0 38 41 1 0 0 0 0 39 40 2 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > 70687149 > 1.2 > 1 97 93 235 181 9 120 39 233 77 174 74 89 225 83 212 219 127 154 173 206 13 46 161 168 125 31 147 86 8 192 79 230 211 143 216 159 51 171 27 61 164 29 226 170 158 204 155 145 110 201 45 59 16 241 231 187 22 193 148 179 47 153 209 141 24 240 115 30 56 101 140 136 218 214 44 87 162 3 103 114 63 160 194 197 198 72 43 36 244 182 138 150 68 196 188 49 239 99 191 130 157 111 189 88 121 178 203 50 144 35 217 105 28 238 135 37 234 95 172 207 92 220 81 107 91 134 41 139 76 190 208 232 165 124 119 221 123 90 71 227 5 113 54 100 133 246 200 98 167 26 32 163 52 131 184 58 149 169 129 224 19 15 94 199 116 80 215 78 176 156 137 70 67 64 34 128 166 84 237 82 183 73 62 102 65 132 236 112 57 118 33 223 21 228 122 202 186 146 55 6 142 152 85 109 104 12 229 38 40 69 151 18 106 245 96 117 17 11 210 53 7 10 14 213 205 2 42 126 60 75 180 243 175 108 25 242 66 20 4 185 195 48 23 177 222 > 56 1 1.62 10 0.05 11 -0.57 12 -0.57 13 -0.79 14 -0.62 15 -0.73 16 0.03 17 -0.9 18 -0.99 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.54 23 0.28 24 0.11 25 0.04 26 0.23 27 0.36 28 0.41 29 0.18 3 -0.68 30 -0.18 31 0.75 33 0.47 34 -0.15 35 -0.3 36 -0.15 37 -0.15 38 0.57 39 -0.15 4 -0.68 40 -0.15 41 0.33 48 0.4 49 0.4 5 -0.46 50 0.15 54 0.42 55 0.15 56 0.37 57 0.15 58 0.27 59 0.4 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 67 0.36 68 0.36 7 -0.65 8 -0.57 9 -0.57 > 13 > 25 1 13 donor 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 25 cation 3 10 12 24 cation 3 12 14 33 cation 5 10 11 24 25 26 rings 5 16 30 32 34 35 rings 5 2 19 20 21 22 rings 6 12 14 24 26 28 33 rings 6 32 34 36 37 39 40 rings > 41 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 043699AD00000001 > 74.2364 > 127.615 > 10165383 225 18341339920849025737 11578080 2 18409174277001247463 1200032 147 18041850506119905900 13165053 103 16340919144303746294 13165054 146 18267325247727845324 13726171 33 18338515377528557768 14040221 97 17628068221087392296 14347329 18 18410847793822697470 144659 39 17751056064942160817 14931854 50 17632021844907352620 15324884 4 17630026398727263730 15975801 100 17677035872202091765 16067689 68 17827037893832307594 16067690 210 17603586331193144620 19309040 13 17240765042904674768 19315092 285 12535047767878164536 21033648 29 17987785445234222306 21033650 10 18187925126990139984 27425 322 17530964652892585177 3298306 158 17988060280128449771 354706 132 18129119860507758053 3610482 184 17676483973230781504 4112364 45 16445303470767144453 437795 51 17989486304345226715 508706 21 18128238173010805231 513532 50 15409454806798653242 5265222 85 18266748055023884660 57527295 17 17489296457135830941 6086070 43 17060048264224116014 > 755.83 15.31 4.2 3.76 9.91 3.8 -2.36 -7.94 14.84 -5.36 0.73 3.56 -2.53 3.91 > 1623.959 > 418.8 > 2 5 10 $$$$