70637214 -OEChem-04262403003D 48 50 0 1 0 0 0 0 0999 V2000 1.9070 0.3407 -1.9295 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 1.9372 2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 1.9912 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 2.6089 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -0.3140 -1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -2.5110 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -2.6751 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -3.0052 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 0.2199 0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 0.2651 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -0.2513 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -0.1992 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0331 0.7884 0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1618 0.2595 -0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2994 -0.0724 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 1.1438 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -0.2937 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 1.7425 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -0.2500 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -1.5970 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.7416 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2557 -1.8547 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 0.0549 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 -2.2431 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.2185 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 -0.3783 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1550 1.9488 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 0.3518 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9382 1.5154 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.2603 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.6539 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -1.1318 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 0.4982 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.0341 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.3855 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 0.2757 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 0.4003 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.5827 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 2.9529 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -1.6105 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 -2.9091 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -1.2439 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 1.5676 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -1.2726 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 2.8552 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2037 0.0166 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 -3.6450 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 2.0844 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 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 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 M END > 70637214 > 1 > 1 92 109 57 10 6 180 193 27 30 53 148 220 75 28 174 231 105 118 24 191 63 219 197 195 49 223 221 103 196 138 226 89 36 126 61 158 119 38 178 155 142 100 185 113 228 91 26 209 90 211 162 22 34 212 35 71 39 218 76 199 43 198 94 68 149 157 213 214 225 83 13 3 102 227 81 66 230 17 216 137 135 55 16 73 222 9 128 134 107 70 201 169 165 84 192 48 7 52 179 160 95 33 141 50 232 143 2 130 200 54 67 25 79 208 12 129 125 139 108 47 5 98 207 115 19 65 77 59 117 147 122 29 93 217 168 111 184 124 161 78 82 159 133 132 96 42 146 85 116 151 170 58 186 14 215 210 114 101 182 153 86 163 104 224 60 110 23 205 18 145 152 99 21 140 131 32 167 51 154 177 69 62 150 171 31 11 37 64 156 80 188 123 87 194 189 204 166 164 20 136 172 187 15 229 97 46 121 74 190 8 40 106 202 176 44 183 72 45 144 181 88 175 4 127 206 56 41 173 120 112 203 > 38 1 -0.45 10 -0.65 11 -0.73 12 0.44 13 0.28 14 0.36 15 0.3 16 0.58 17 0.23 18 0.66 19 0.57 2 -0.57 20 0.57 21 0.27 22 0.06 23 -0.14 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 36 0.37 37 0.37 39 0.5 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 9 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 21 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 3 4 18 anion 3 7 8 24 anion 4 9 12 13 16 rings 6 1 9 12 14 15 17 rings 6 23 25 26 27 28 29 rings > 29 > 1 > 3 > 0 > 0 > 0 > 1 > 8 > 0435D69E00000001 > 71.0209 > 76.777 > 10369192 42 12973893593278225699 10835480 77 18337106868957818764 11315181 36 17561080311280115753 11545043 162 18338519746184796691 11719270 70 17489868202903031534 11724838 91 9871453327693319280 11796584 16 18409451379828072170 12236239 1 18040156235904906253 12516196 113 14979954761584016841 12643181 29 18408881815419358354 13782708 43 18130226081560103111 14251752 14 18410291367993254985 15142383 8 18411696557149846420 15183329 4 18336263461860615337 15361156 5 17749401381124678694 17349148 13 13830139420744964013 17844677 252 18338243781339935657 18222031 100 16630531747604138424 19377110 9 9007055790391521875 19489759 90 18131912646676554825 20567600 234 13182724962439539922 21315764 119 18114462275445375911 22224240 67 14979662283465706670 23198884 109 18409165511668990717 23559900 14 18341324604647722681 23569943 247 17024013874930873562 249057 3 18260268529858745102 29717793 49 18411419488624809228 3004659 81 18408882915436907626 4073 2 18041284373785356498 4098825 35 18259987072336496260 559249 180 18408041806200747211 59755656 215 16660642912659532154 59755656 520 18410005525799741079 6328613 192 18409168826877886589 > 544.63 19.22 2.52 1.39 3.7 0.97 -0.16 1.03 -2.01 -0.24 0.56 0.05 -0.32 -0.08 > 1147.579 > 306.2 > 2 5 10 $$$$