7080829 -OEChem-04192413083D 45 47 0 0 0 0 0 0 0999 V2000 4.2217 2.3697 0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -1.8176 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -1.0537 0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -0.4788 0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.9283 0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 0.2752 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.2121 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -2.1263 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 0.6110 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -1.7790 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -1.4094 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -0.2622 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.3610 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -1.1878 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 1.2696 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -0.9527 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -0.4432 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 0.6810 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 0.5433 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 0.5305 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 1.6548 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 1.2168 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 1.5795 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 0.1396 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 1.0473 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -3.0608 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -2.3060 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.5246 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 0.8497 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -1.7271 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -2.5943 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 -2.3606 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -1.5824 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 1.6083 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -2.1355 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.2545 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 0.7458 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.1857 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 -0.3971 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1259 0.4721 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 2.4698 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 0.5869 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 2.1713 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4229 1.4112 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2265 2.3373 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 7080829 > 0.8 > 1 20 30 8 15 5 7 4 12 17 6 18 28 3 31 14 24 25 16 29 21 23 9 26 22 13 10 19 27 2 11 > 29 1 -0.57 10 0.37 11 0.41 12 0.21 13 -0.14 14 -0.14 15 0.69 16 0.62 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 23 -0.15 3 -0.81 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 5 -0.54 6 -0.42 7 0.27 8 0.27 9 0.37 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 13 17 18 20 21 23 rings 6 3 4 7 8 9 10 rings 6 5 6 12 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 006C0B7D00000001 > 57.531 > 40.599 > 10 15 17821730538066876641 10066227 112 18413107251816506445 10835480 77 18201711912107844584 11796584 16 16200149919512057302 12236239 1 16443059508946292682 12596602 18 14923936843130413205 12730499 353 18335143063749421866 12788726 201 18130787802514204697 13533116 47 18201440229714538766 13668630 136 15697999651892347213 14341114 328 15502376695389552605 14933364 13 18409169909261782073 15183329 4 17632578232266419709 15188451 53 10592044643860410751 15880784 105 11241965954486335525 17857418 61 11887682766253164933 18222031 100 13686297985009914218 19377110 9 14562528475081747973 200 152 17132399423144313970 20281389 69 18260543437561551873 20645477 56 18333445465261899631 21033648 29 18335696191112267184 21279426 13 18340487777097726271 221357 26 18202283576586767512 22224240 67 16877664561475040435 22289505 5 18343301479351832832 23081809 10 17967803972682507011 23198884 109 17060335228569593033 23402655 69 18343860030557194614 23559900 14 18131066091041834848 25122255 55 10519701228766461373 2838139 119 18339631308820840077 2916195 48 18335978748800336395 293599 30 18409164416051449091 29717793 49 16343709841742531208 3004659 81 18337955593778000438 312425 54 10737550688655161869 3545911 37 18411139159908494384 4073 2 18187932823619455050 4340502 62 15285358409944868856 465052 167 9943805595311263232 5104073 3 18261102006727726187 5283173 99 18410570729656152083 53794403 172 18042411411912046828 542803 24 17748824128771658967 559249 180 11455893555805647685 59682541 35 17386015000817850241 59682541 52 17917157104838705838 59755656 215 18341614793769873532 59755656 520 17386002888197939395 633830 44 18339067263930638399 960060 61 16200148806930702723 > 441.67 17.88 2.01 1.09 2.35 0.11 -0.14 -8.59 -3.21 -0.36 -0.01 -0.15 -0.24 0.98 > 933.667 > 246.8 > 2 5 10 $$$$