49839810 -OEChem-04262402213D 65 69 0 0 0 0 0 0 0999 V2000 7.7715 2.0642 1.7095 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 1.5059 -2.7735 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 0.3737 -3.2852 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 1.7000 -1.5693 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -3.6016 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 0.1419 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6936 1.4169 1.6563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -1.7472 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 0.1845 0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 3.2743 -0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8488 4.3562 0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 0.6062 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 -0.2237 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5880 1.7835 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3961 0.9546 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -0.9835 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1899 2.5411 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -1.1710 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5653 2.9805 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -0.3271 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -2.2072 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -0.5195 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -2.3997 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -1.5558 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 0.7901 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -2.7246 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -2.6890 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -1.4888 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -1.4562 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -3.8566 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -0.2113 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -2.6238 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -3.8240 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 0.4633 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 1.3453 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 2.1232 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 1.6597 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 3.3454 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8024 -0.2089 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 0.9420 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.4963 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5381 -1.0888 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 2.6526 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5662 2.0406 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 0.6231 3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 1.7684 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -0.8428 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 -1.9098 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 2.2299 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 3.3947 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5270 3.5323 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2468 2.1302 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0070 3.6572 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -2.8722 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 0.1340 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -3.2226 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.1106 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -0.5568 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -4.8032 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 -2.6193 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -4.7334 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 0.0835 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 2.2156 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3620 4.3742 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0082 5.1327 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 38 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 38 2 0 0 0 0 11 38 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > 49839810 > 1.2 > 1 19 38 91 62 89 93 8 39 31 24 63 12 49 86 29 58 94 22 76 70 35 43 84 48 33 14 80 18 83 95 64 9 34 85 78 51 36 82 72 26 10 59 23 92 56 65 71 55 32 44 3 87 77 20 45 50 75 5 54 66 74 2 60 90 68 88 16 73 11 67 42 69 61 17 79 21 53 13 40 4 6 15 37 57 25 28 46 47 7 30 81 41 52 27 > 48 1 -0.08 10 -0.57 11 -0.88 12 0.27 13 0.27 14 0.27 15 0.27 16 0.41 17 0.27 18 -0.14 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 1.16 26 0.54 27 0.09 28 -0.15 3 -0.34 30 -0.15 31 0.31 32 -0.15 33 -0.15 34 -0.15 35 0.3 36 0.23 37 -0.15 38 0.46 4 -0.34 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 65 0.4 7 -0.81 8 -0.55 9 -0.57 > 9.2 > 12 1 11 donor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 acceptor 3 10 11 38 cation 5 1 10 35 36 38 rings 6 18 20 21 22 23 24 rings 6 27 28 29 30 32 33 rings 6 6 7 12 13 14 15 rings 6 9 31 34 35 36 37 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F87EC200000001 > 98.6308 > 60.99 > 10838868 160 18338507651081903450 10908659 184 17676204701957720724 10930396 42 16805316722210893063 11146346 178 7853583397006951849 117089 54 9871208184462585412 12061779 8 17989485238460264324 12120059 9 15502373444653679107 12539765 74 17917155988205763823 12559415 36 17844836753091609649 13627175 4 7997692034144727856 13782708 43 7925910370318030999 14294032 229 18122340444569854062 14394314 77 18412266155354582377 14849402 71 18413109477063233697 14904525 67 18272091561043981881 15131766 46 18343018900151822179 15276724 80 18341048510779639341 15448158 71 18189049962531264630 15685185 35 18269838773583075352 15773879 343 18202285796958916169 15840311 113 18337118852312090015 16994733 274 17917712417664865531 18393751 57 17748826332180267531 19301676 85 10231744596539960629 19302320 297 17895191156413717364 19304671 126 18130798863030684348 19309040 13 18272651268550679382 2026 5 8430316827582659929 20691028 202 18342457053751846818 21057603 238 13830127330723867205 21298829 104 18411419557439458736 21307412 95 12103845683195951591 21585481 104 17275112708699997188 21792934 111 17313675833298103663 22002106 203 9078845039748739524 22864921 47 12829498086204273681 23522609 53 17988640758038714591 24204213 310 11631733635635900588 24771293 8 18334293218591252494 25269216 80 16916213520306407511 2747138 104 16950858994506503551 3504750 166 7997698601725242559 3525247 18 17625809840925380936 3711267 37 18059866021563290633 3918712 181 18271242841864206432 406291 66 8142088645457259065 4366758 26 18057053393890486225 50009960 94 15793730922074185931 50742298 180 16588022424888341108 5104073 3 17314784105668061867 5109719 28 18113332003620450634 5718773 13 9079123249890467562 6176135 31 18041560351541590588 6201320 82 18045793544883102580 6698420 124 18410862057388567114 > 728.3 30.19 5.01 2.13 10.65 0.01 0.84 39.66 -13.38 -9.28 -2.41 3.96 1.38 -3.15 > 1582.567 > 402.8 > 2 5 10 $$$$