645017 -OEChem-04192421033D 40 43 0 0 0 0 0 0 0999 V2000 3.2598 -1.1581 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 1.8485 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.0962 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 -0.3832 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6597 0.7478 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.5894 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -0.7903 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.0793 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.0247 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 0.4153 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 1.2191 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 -1.6191 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -0.2820 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.3295 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 1.0688 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -0.9753 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.4306 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.9677 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 1.0559 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 0.6502 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 0.2201 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -1.0344 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3488 1.0760 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0610 -1.4087 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9825 -0.4893 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 2.2969 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -2.6935 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -2.2478 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 2.0534 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.5798 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -2.4110 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.9015 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 1.0623 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.5179 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 2.0879 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.3310 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 -1.7411 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 2.0727 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -2.3858 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0394 -0.7315 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 23 1 0 0 0 0 5 25 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 645017 > 0.8 > 3 2 1 4 > 37 1 -0.28 10 -0.14 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.54 21 0.09 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.62 6 0.23 7 0.14 8 0.05 9 0.43 > 4 > 7 1 2 acceptor 1 4 donor 1 5 acceptor 5 1 3 6 7 9 rings 6 5 21 22 23 24 25 rings 6 6 7 10 11 12 16 rings 6 8 13 14 15 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0009D79900000003 > 70.5609 > 35.641 > 10 15 18408038532907731354 10050765 1 18050285869154501967 102385 1 15622247836339959391 10299344 5 18060700597890591487 11315181 36 18343867711039933905 11524674 6 16487254392026546319 11719270 70 18343862190989528870 12091667 2 17203327802457172513 12166972 35 18408888446817266481 12236239 1 18334295353110714305 12516196 113 18273214201044064944 13533116 47 13757805776258092988 13685833 64 18412546504980458168 13885169 127 18333731291425719917 14123256 10 18342738520207051285 14170010 4 18412262857330960200 14251764 18 18131353007372753080 14251764 46 18410573993741385728 14849402 71 17988645258616328793 14856354 85 15626219139881445661 14933364 13 18411138034627069229 15131766 46 16156263029412431348 15183329 4 16559031588454355047 15419008 47 18410003334539089265 15716309 27 18272932726446980407 1577012 14 17846227604750002481 15840311 113 18186806916240828164 15849732 13 18335421278919275495 16120349 18 18335982064848008996 18335252 98 18411141346110489362 18608769 82 18411135870053554235 18681886 176 18409724102067070041 19611394 137 18115601490473270043 20157964 124 18272653433466779926 20281389 69 18334292059303685236 21130935 74 18341896234255509802 21150785 3 18410575093253026520 21267235 1 18412831273975558204 21315763 28 18410011009934745200 21365058 27 16200434676244676759 21521721 280 17775284997091219562 21792934 111 18271232855779964576 220451 1 15482667961956219140 22224240 67 15863788413348717472 232437 2 18409167702408377090 23559900 14 18337104675010213609 249057 3 16128650885902395156 335352 9 18412825815088040556 34797466 226 17131838681679801996 3545911 37 18413388744225930020 4073 2 18041002894392723122 4325135 7 18343301474856139453 4339292 15 15502951830972269961 59682541 35 18343020029627883835 59755656 520 17822286911982821339 67123 10 18409729581701449948 8209 1 18410573989446431437 > 487.81 25.83 1.57 0.64 6.32 0.1 0 -0.87 0.15 -0.19 0.01 0.17 0.01 0.68 > 1091.875 > 259 > 2 5 10 $$$$