39581004 -OEChem-03192400203D 45 48 0 0 0 0 0 0 0999 V2000 -0.8926 2.6357 -1.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 1.4291 1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 1.7437 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 1.6153 0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 0.6731 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.5848 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -0.0910 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 2.5092 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 0.8697 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.2622 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.9041 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -1.5193 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 0.1351 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 1.0897 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 -2.3793 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -0.7246 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -0.1254 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -1.9819 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -0.9229 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 -0.4058 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.9516 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -2.1989 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -1.1559 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -2.9470 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3962 -2.4269 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 1.3136 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 0.9710 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 2.1858 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -0.6884 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 -0.7775 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 3.2097 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 3.1017 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.2968 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 1.5200 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.8631 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 1.1127 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -3.3557 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -0.4150 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -0.5388 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 2.5451 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -2.6506 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -2.6231 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 -0.7699 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -3.9375 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 -3.0140 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 39581004 > 0.8 > 1 27 16 23 8 20 5 12 21 22 15 11 26 19 13 4 9 7 24 6 2 18 10 3 25 14 17 > 34 1 -0.57 10 -0.14 11 0.62 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 0.03 2 -0.57 20 0.09 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 8 0.3 9 0.3 > 4.2 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 6 10 12 13 15 16 18 rings 6 19 20 22 23 24 25 rings 6 3 5 6 7 8 9 rings 6 4 14 17 19 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 025BF54C00000001 > 72.7863 > 35.548 > 10042902 136 18408606980593468878 10319926 262 17632031774760750509 10622 236 17698145594061197223 10928967 22 18187359930695417658 11036077 4 18202289078766447387 117089 54 18120099630602459051 12107183 9 18269567061183053593 12422481 6 17988646268170630062 12596602 18 17847062190384806586 12760667 363 18271800246671482487 13009979 54 18340494451640740073 13103583 49 17917439713059002417 13402501 40 18412825781087699614 13533116 47 18196091264680095603 13583140 156 16702295750267019793 1361 4 18336544924802750706 13690498 29 17895193268450605957 14251751 18 18412263922086996438 14251764 30 18335138691673089930 14420673 8 18200039425703778022 14528608 73 8358255934729558850 14556957 393 16009038233116383310 14950920 106 16916501574872334667 15064986 96 17130718171329480879 15250474 111 18271242849504340943 15361156 5 18113913636528921188 15537594 2 18114745923622843242 16110190 28 18272371975242638086 17492 89 18193558002912212723 17780758 139 18130786741789092465 17857418 61 18412824719887288511 1813 80 18040439905531148260 19141452 34 18340770342822264629 19958102 18 16370725890535862682 20028762 73 18411417341062890802 21033648 29 14979694177697700505 21401589 2 10519705635175794575 21403212 168 18198912414360320009 21774942 28 11747201469161848190 22393880 68 17822274786904516029 22950370 63 18410858754811377908 229767 44 18202282541231124511 23424784 1240 18201724990737299006 23522609 53 18120123691346490948 23559900 14 18270949250346734457 2748736 6 10303804368384607842 312425 54 18130786733367846370 3711267 37 12678018369964324498 3737641 26 18264489481994525898 474113 269 17987508381822844143 5104073 3 18060702818315103968 54583773 228 18338805521442623078 5486654 36 18412829096759442361 559249 180 18410573973100038145 56633871 153 18340775831943300359 6431902 208 18411414029447667014 7970288 3 18266455602037548543 9981440 41 15553894261280321953 999808 66 18188221961018210691 > 492.79 15.61 3.13 1.21 11.53 0.52 0.03 12.68 -3.23 -1.33 0.98 -0.87 -0.44 -0.7 > 1079.778 > 262.9 > 2 5 10 $$$$