70789497 -OEChem-05092422423D 43 46 0 0 0 0 0 0 0999 V2000 2.8758 -0.4560 1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 2.6869 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -1.7022 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 0.9676 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 1.6777 0.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.3929 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 0.4048 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -2.0248 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -0.6619 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.5093 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 0.1724 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 0.8710 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.0995 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.9478 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 1.4815 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 2.2529 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -2.8959 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -3.8635 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -0.0555 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 0.5266 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 2.7884 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -4.2456 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -4.7296 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 1.7470 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 3.2644 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 2.6491 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 1.2288 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -0.7377 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 1.7332 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 3.0875 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -2.5527 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -4.2673 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 1.3594 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 0.2814 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -0.3442 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 3.5900 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 3.2641 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 2.1826 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -4.9154 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -5.7812 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 1.2067 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 4.0564 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 2.8508 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 70789497 > 0.8 > 2 26 7 28 17 32 34 41 33 10 39 11 36 18 42 24 27 16 14 1 25 21 30 31 15 23 3 37 22 6 35 13 40 20 29 5 4 38 8 19 12 9 > 35 1 -0.57 10 0.31 11 -0.15 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.28 20 0.14 21 0.14 22 -0.15 23 -0.15 24 0.54 25 -0.01 26 0.08 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 39 0.15 4 -0.49 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.57 6 0.31 9 0.09 > 4 > 7 1 1 acceptor 1 3 acceptor 1 4 donor 5 2 5 24 25 26 rings 6 3 6 8 9 10 11 rings 6 7 12 13 14 15 16 rings 6 8 10 17 18 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0438297900000002 > 80.2341 > 35.554 > 10165383 225 18342183309964214785 10411042 1 17474949822589214734 10493431 412 18338801216349685405 10937287 8 18411980290846649646 11796584 16 12823287970962678141 12107183 9 18335688465542177144 12293681 160 17846785130539842712 12390115 104 18199481015561891513 12422481 6 17749658628465503996 12788726 201 17980745353507020126 13540713 4 18042411219223378789 13540713 5 18268970098993549454 13583140 156 17024848391308025443 13757389 114 17836098027483285135 138480 1 17906732501461060390 13911987 19 18413105082916421009 13955234 65 18265623073987062867 14294032 229 18267592496743436795 14508225 48 17261583492491913414 1454969 45 18266178508438591463 14790565 3 18339080500771807721 15081414 286 17981609260561703054 151778 21 18410851040738904056 15230672 131 18408889564774256126 15342168 16 18410851041029132405 15439362 3 18412263926941009580 15927050 60 18342459274408818014 16087824 20 18123466357599378495 16126227 98 18195816386404763544 16988056 13 17688579473273317180 17913733 40 18340780285908575017 1813 80 16982371937950694415 18785283 64 18265613186830039354 19427546 62 18337951186819664915 1979834 28 18188219719018921061 20101258 96 17326341420522254266 21033648 29 18269829968921483968 21049683 271 18047486530131526358 21120745 212 17472144349950603758 21133410 127 18041843891918588660 21133410 32 14690868016673462012 21133410 52 17475807919217868839 21365058 113 17695640549584078175 21756936 100 18269549606272120124 23522609 53 17631177390910014721 23559900 14 18048316648520105731 23929065 36 17624390362706389562 24771750 20 18340785783831373622 283562 15 18124023791975625271 3178227 256 18267311941227818658 3411729 13 18333731282265891545 38695281 34 18410292527576409180 394222 165 18260819376441456874 4058900 60 18340216201952204529 458136 41 18341896264335695691 5104073 3 18041286448713866961 5219985 13 18410294756669847140 5252454 2 18272926137692867897 57124632 79 18339637850298592330 57724786 102 18124880054267881953 6034566 193 18335977674889902533 6327066 14 18335977657430958572 6669772 16 18271814514568677446 6700243 42 17044901607072666636 7399639 24 18334020467267905013 77188 2 17547010728278724790 7808743 9 18266175213676566064 9981440 41 18409167748592617371 > 508.39 12.48 5.68 1.05 5.38 5.86 0.17 -18.71 1.72 -6.21 -1.84 0.36 -0.27 0.29 > 1135.469 > 269.6 > 2 5 10 $$$$