66501647 -OEChem-05062416413D 62 67 0 1 0 0 0 0 0999 V2000 2.4174 -0.7177 1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 2.6988 -1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -2.1481 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 0.6498 1.1832 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9200 -2.5644 0.7444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 0.9095 -0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -0.7184 1.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2318 0.9755 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2108 1.5183 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 0.6156 0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4150 -0.5091 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -1.2499 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 1.9842 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -1.4332 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -0.7012 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 1.6276 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 0.1571 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.7071 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 1.9332 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -1.3216 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -3.8639 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 1.0596 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 2.7958 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.6595 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 -2.4706 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -3.7216 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 1.6598 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 3.3962 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0932 2.8281 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -0.6385 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 1.7141 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -0.8818 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 1.4707 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 0.1727 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -3.1789 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -1.4406 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 1.1629 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 2.5531 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 1.6319 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -0.0677 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 2.1846 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 2.8095 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.1160 3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 -0.2882 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -1.7183 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 -3.3245 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -0.3570 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -4.8405 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.1802 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 3.2482 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -2.3832 -2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -4.6016 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 1.2242 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 4.3063 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 3.2970 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -1.4406 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 2.7411 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 2.2925 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -0.0104 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -4.1170 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -3.3025 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -3.0228 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 21 2 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 50 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 66501647 > 0.8 > 1 226 71 248 231 154 4 256 87 33 245 220 257 103 128 284 159 113 14 124 269 280 181 138 207 169 239 206 180 249 236 129 254 120 283 182 278 211 187 112 216 167 266 62 16 110 96 189 272 36 271 5 42 275 255 49 282 170 178 95 21 143 44 242 212 8 10 121 31 202 213 184 51 253 25 27 243 116 277 238 221 88 126 274 19 136 89 146 28 259 228 264 279 161 151 94 240 250 219 215 92 171 244 267 82 217 55 69 20 197 68 107 58 54 85 47 192 41 93 195 135 268 222 176 223 281 165 15 60 102 190 145 235 43 48 122 270 252 273 65 63 6 7 70 38 22 100 79 172 166 35 233 123 183 258 74 46 53 84 276 18 24 90 56 26 144 118 224 241 140 131 105 237 137 234 61 30 67 147 66 205 139 91 2 200 29 83 134 210 106 141 201 119 214 37 152 3 262 153 115 155 111 97 246 260 101 174 186 45 86 263 156 133 109 218 203 175 188 34 229 108 157 247 114 232 204 173 179 98 142 261 162 117 265 130 148 163 177 164 199 73 78 80 198 150 57 193 76 13 168 77 185 125 64 72 59 12 225 208 99 194 17 75 11 81 104 32 191 9 158 230 52 149 251 127 196 50 227 39 160 209 132 23 40 > 47 1 -0.57 10 0.33 11 -0.18 12 -0.33 13 0.06 16 -0.14 17 0.57 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.81 46 0.27 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.24 7 0.45 8 0.32 9 0.27 > 5.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 11 12 14 18 rings 5 6 10 13 17 19 rings 6 14 18 20 21 25 26 rings 6 16 22 23 27 28 29 rings 6 24 30 31 32 33 34 rings 6 4 7 8 9 11 12 rings > 35 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 03F6BC0F00000001 > 118.8182 > 61.069 > 10165383 225 18130795521752142353 11135926 11 16805598158443286578 11227688 84 17907851061612861615 11297750 10 17772180063050440545 11796584 16 18130793339365222174 12373685 5 18411125936522023410 12788726 201 18338788035833616843 12954195 1 18343294895330258159 13150687 139 18264770965771661133 13540713 4 17559373942238111657 13690498 29 18129656538705100143 13782708 43 17417244471687219494 13911987 19 18196077864894738053 14294032 229 18341612587022242953 14347332 77 18340204218988277583 14400156 350 17686327678330047045 14866123 147 18413390960698404927 15021287 119 17749398078522025749 15064986 266 18262248810129445986 15082195 135 17825950605091144236 15131766 46 14999136966270588693 15183329 4 18040707091737122990 15276724 80 18197500838835090557 15361156 5 18041294196913509228 15419009 47 18339921515450362564 15439362 3 17983018843453572317 15629462 23 18117846719177688971 1577012 14 18408323294425830372 15849732 13 17894921676378538533 15876981 60 18337393846167568029 16628084 112 17171518771930654298 19311894 1 18410006637774615357 19958102 18 18261385676532938358 20505436 4 18187923912215846065 20511986 3 18272081696062817098 21236236 1 18413389864832547309 21639891 77 17774724268342570889 21703447 108 18054218002051254640 21756936 100 17894916226376010385 21781055 127 17701537291401428281 21792965 169 18263650718157890087 21987440 362 17612314048299668549 23559900 14 18194111043695275504 249057 3 18337393742740036580 25223398 141 17988075702970693245 3388396 114 17686910822797838133 3459 83 18335417941914393342 3610482 184 18042141958305542052 4015057 19 18042128828912498168 4073 2 18187373168633274304 4098825 35 18411700967422012778 4403749 210 17917138503466942308 44062 13 18342742931148871055 5080951 261 17561362907354209615 5081480 168 15719687527893856950 5085150 59 17846774087836351414 513202 73 18263939876952815211 5171179 24 17985822868513683657 531348 171 18412263921855134555 59755656 520 18410289169334133077 6086070 43 17847060000036109008 6523845 18 16008751329179346081 6669772 16 18057330488010558327 70251023 43 17978790439476173899 > 687.73 17.95 4.36 1.59 25.47 2.22 -0.66 -0.07 4.16 -6.29 1.55 -1.26 0.42 -2.96 > 1540.327 > 362.7 > 2 5 10 $$$$