6860029 -OEChem-05112408153D 49 52 0 0 0 0 0 0 0999 V2000 6.2227 -2.2852 0.5249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1699 1.2520 -0.4121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 0.0308 -0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.7367 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.2765 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5543 0.4085 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9839 2.0213 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6673 0.8299 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.2587 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.9568 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.3314 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -0.5447 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -1.7331 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 1.6921 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -3.2370 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.4994 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -0.3965 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 0.3750 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.1590 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -0.3060 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.2029 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 0.1739 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 0.4100 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 -0.6453 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 1.7252 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0737 -0.3852 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 1.9852 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 0.9300 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7018 1.7379 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -0.1348 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -2.5010 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 1.9486 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 1.9331 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.3540 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -3.2893 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -4.0852 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -3.3662 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -0.6133 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 -0.4297 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 1.4688 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -0.2714 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.0956 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 -0.7055 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.0451 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 2.5585 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 -1.2070 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 3.0149 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9240 2.4791 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9752 -1.1921 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 19 1 0 0 0 0 3 22 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 6 1 0 0 0 0 5 18 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 6860029 > 0.8 > 1 73 41 86 26 72 33 32 25 38 42 15 75 79 88 29 68 80 47 76 8 35 82 12 30 52 5 85 11 14 89 16 74 84 67 43 65 81 22 46 61 7 77 17 31 56 4 63 83 18 53 39 70 51 78 64 69 50 44 23 66 59 48 21 55 60 45 54 37 40 71 13 20 24 49 87 34 58 27 57 2 6 19 28 3 36 10 9 62 > 41 1 -0.18 10 -0.33 11 -0.09 12 -0.02 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.48 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 0.42 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.04 3 -0.36 30 0.04 31 0.15 38 0.15 39 0.15 4 0.33 40 0.06 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 0.51 7 -0.34 8 -0.34 9 -0.33 > 6 > 9 1 3 acceptor 1 4 cation 1 5 acceptor 3 6 7 29 cation 3 6 8 30 cation 5 4 9 10 11 13 rings 5 6 7 8 29 30 rings 6 12 16 17 19 20 21 rings 6 23 24 25 26 27 28 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0068ACFD00000001 > 97.4722 > 48.175 > 10 15 18260830401353271561 10076449 9 14692572109393225433 10165383 225 18413106156815818547 106641 1 15936408952950393776 10904742 90 18333731312695036379 11181472 205 18201726102689976144 11409948 35 18059018268846342078 12013929 2 18343024376904816542 12522641 33 18060700568227299927 12664476 115 18341607132139593808 14117953 113 16128382597361883268 14118638 360 15697729116344928083 14251764 46 18411138034627049736 14394314 77 18260546740465229379 14933364 13 18410011061970185920 15183329 4 18131353016701101434 15461852 350 17632010948796706839 155225 1 18341895174221364385 15840311 113 18333453132110650796 15849732 13 17749107790171826495 16728433 110 12251907018773336894 1754911 235 13326572943641458409 19315958 150 18410859841211822262 2026 5 10737545225626618792 20505436 4 18261384555568106059 20554085 129 17774992475549028411 20771845 65 11025810786466833135 21150785 3 12679461984852199593 21267235 1 9151170952993239535 22149856 69 14996555141196419984 22224240 67 17022902354516196531 23516275 137 18337408045862926282 23559900 14 18339917242701338082 23569943 247 13325484414572483700 23576562 1 16486115365956133649 246663 6 12324241659343987045 24771293 8 18201727219941265817 249057 3 18409166644696422556 3178227 256 14707209920082803904 335352 9 18342453760065578013 395649 100 18342169025852970167 4073 2 18042125509493538146 5758199 1 17530963583471894971 6081469 158 10952050043820133211 67123 10 18410292519381834147 9962374 69 13695879168352803435 > 590.35 33.05 2.15 0.89 5.55 0.89 -0.18 -18.35 2.69 0.3 0.09 -0.5 0.09 -0.48 > 1272.975 > 330.4 > 2 5 10 $$$$