5464170 -OEChem-10012103033D 42 44 0 0 0 0 0 0 0999 V2000 1.4913 2.2753 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 -1.4366 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -2.2602 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -1.5924 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -0.5649 -1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.3714 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 1.2103 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 0.3262 2.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -0.0150 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.6475 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 0.3810 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 1.3189 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.4259 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -0.9471 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.8849 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 0.0295 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 1.7285 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.5349 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.4789 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.7999 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 -0.2228 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.2264 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -0.1244 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -1.6023 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.9540 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6328 0.7446 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 2.7428 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -0.0496 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 2.7679 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.7512 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -2.4188 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 0.4352 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 0.0759 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -2.3231 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -1.9943 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -0.6565 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 -2.4950 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -2.3709 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -2.0773 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5714 1.1489 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 1.5268 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6579 0.4072 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 13 2 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 22 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 5464170 > 0.8 > 1 7 5 2 3 4 8 6 > 33 1 -0.16 10 -0.01 11 0.03 12 0.08 13 0.47 14 0.08 15 -0.07 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.57 5 -0.36 6 -0.36 7 -0.53 8 -0.53 9 0.09 > 4 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 10 12 13 15 rings 6 11 16 19 21 22 23 rings 6 9 12 14 17 18 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 0053606A00000001 > 110.8876 > 55.856 > 10 15 14405174072081082450 10447042 23 18260264140734348132 10673678 19 16517398671828522644 10912923 1 18060422438808078784 11545043 162 16298108691648413216 12107183 9 17268088851747681163 12236239 1 18131072640887994761 12403259 415 16805318903463552925 12596602 18 17560796688392579816 12616971 3 18413389843273308445 13533116 47 18411134724098775866 13583140 156 16588298436101577033 13760787 5 18408042922570042660 13782708 43 17240481416054591787 13862211 1 18335695014903306714 14341114 328 17988929967834449684 14386348 63 17385448721779113793 14573314 32 16298100977960891978 14739800 52 16772659100435785408 14849402 71 17632001070973625104 15188451 53 17274525620808547343 15788980 27 18408321086005648813 17349148 13 18341895207631121058 17844677 252 18187370900025852900 17857418 61 18272367581205997636 1813 80 18268727042546157636 19377110 9 18131067117623395130 19489759 90 15140679193878871145 200 152 18411418414540412001 20028762 73 18271798013473780678 20511986 3 18131059425199843529 20645477 70 18186238420323765818 21033648 29 17676477389251865877 21033650 10 16843356495267955712 21065201 7 16128108783730901805 21267235 1 18335424513884437982 21623969 137 18187092757964674570 21641784 216 17895493435726934692 22061861 79 17675922088434433054 2297311 6 15502380024115872605 23175994 123 17749114408927718605 23522609 53 18197523841857787572 23557571 272 15267076825915440937 23559900 14 16298661707685272730 24771293 8 18199176460260016576 314194 84 18409445878090581778 34797466 226 15697724795713635368 3633792 109 17844812487090278133 4015057 19 18114461279192447625 4340502 62 16443062820651109888 46194498 28 16298960864710071196 5104073 3 17059493083961264163 5265222 85 15410333390458771980 5283173 99 17096076987753849765 602551 16 16056592200884629054 67856867 119 17774717696457772833 9849439 229 15621475648966031417 > 488.11 15.45 1.86 1.54 0.28 0.18 0.25 2.93 1.07 -1.74 -0.41 2.48 0.38 -2.58 > 1074.986 > 263.4 > 2 5 10 $$$$