441900 -OEChem-04252417053D 72 77 0 1 0 0 0 0 0999 V2000 -3.3055 -1.0842 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 0.0363 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 -0.4459 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 0.8217 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1651 -0.5158 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9068 0.6359 0.5324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5924 -0.6793 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1620 -0.8854 0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4721 0.4970 0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8924 -1.5480 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 1.9473 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 1.2424 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8067 1.8867 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 0.3993 -0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1447 0.0765 -0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5524 1.0265 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -2.0210 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -1.0398 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.3364 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 2.5203 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 0.1886 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -2.0953 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.8308 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -1.2444 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 1.1506 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 -0.9021 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -0.3025 0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8489 -0.9828 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7536 -1.0524 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7844 0.2026 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -0.5383 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 0.9263 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -0.6774 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 -1.2700 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 0.3662 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.7309 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -2.5126 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.8729 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 2.9265 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 1.4913 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 2.1885 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 2.6465 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.9445 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.2979 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 2.0278 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -2.8292 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.2186 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.1636 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 2.3869 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 3.2971 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 2.9025 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 2.3633 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 0.1078 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.1655 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -3.0889 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 0.6757 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 0.2680 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 1.8960 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 -2.2780 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -1.0943 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.4842 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 1.7948 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.7299 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -1.8691 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -0.5766 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4529 -1.8970 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1927 -1.0128 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -1.9979 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 1.1578 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5588 0.2578 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2871 0.0909 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 -0.2017 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 72 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > 441900 > 0.8 > 1 > 14 1 -0.56 14 0.14 15 0.56 17 0.14 18 -0.28 2 -0.56 22 -0.29 24 0.14 27 0.28 29 0.28 3 -0.68 55 0.15 72 0.4 8 0.28 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 1 6 8 12 15 rings 5 4 5 6 8 10 rings 6 14 18 19 24 25 27 rings 6 2 15 21 26 28 29 rings 6 4 5 7 9 11 13 rings 6 7 9 14 17 18 22 rings > 30 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BE2C00000001 > 103.1001 > 51.163 > 10 15 18260542368942987424 10050765 1 18123189004592493387 10299344 5 17775284971648625367 106641 1 16917062291748346322 11135926 11 18335696140385523351 11315181 36 17967255303927809457 11646440 116 18273219711692691552 11719270 70 18260827094867354994 11963148 33 18114176479779961506 12107698 1 17632576063129100969 12166972 35 18412265043147820528 12236239 1 17632859728369833275 12516196 113 18202282506839003160 12596602 18 17561368365635157594 12838862 33 18338780287469651386 13073987 5 18340769243215457632 13533116 47 18202563960689179746 13685833 64 18410013242816546864 13782708 43 18042404638853738610 13914758 101 15357687565916563885 14170010 4 18409166636090670040 14251764 18 18059857280903785704 14849402 71 17631729503669055016 14856354 85 15554446336460965389 15183329 4 18342457045203960386 15196674 1 18339924818385597792 15419008 47 17603577534762882965 15840311 113 17385731331671696284 16090146 7 13118286919125586240 17349148 13 17846504738021022473 17492 89 18124032322197204942 17857418 61 18343018900309817479 1813 80 17313108535841129924 18608769 82 18335421318007036843 19319366 153 18334571352416462658 19489759 90 15502374517825309479 19841028 212 17968090863898387066 21033648 29 18187910803928523261 21150785 3 15574435423040468323 21236236 1 18340769252370115361 21267235 1 18412549790841617998 21521721 280 18201156654635587552 21781051 124 17823435927071166506 21792934 111 18342167843486249689 22149856 69 18340504300058298371 22224240 67 17274818069606267718 23516275 137 17274003305378339767 23522609 53 18055947426742325233 23559900 14 18267015240549722065 23569917 315 18333737914028829922 3004659 81 18113616785869542248 3178227 256 18338528516481706451 335352 9 18410855494540810414 3383291 50 18335423490838742715 34797466 226 17346885567791157980 350125 39 18413108347344416417 3545911 37 18408884048759621290 3633792 109 18334285453907637525 4073 2 18115029717824131346 4325135 7 18413669110389084431 4340502 62 17458060473846282130 5104073 3 18337392617231395136 59755656 215 18335702716027685782 59755656 520 16733261343933687019 6086070 43 17131254797918890385 > 599.78 19.65 2 1.09 1.72 0.27 0.34 -3.55 -1.4 -0.55 -0.19 0.6 0.14 -0.03 > 1293.303 > 328.8 > 2 5 10 $$$$