52102431 -OEChem-04192419103D 58 61 0 0 0 0 0 0 0999 V2000 0.1193 -0.0916 -0.1618 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -3.2486 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 -0.9201 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 -1.8262 -0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 5.3926 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2696 -0.3944 -0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -0.9021 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.4801 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4833 0.4890 1.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -0.9064 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -1.7806 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.0948 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.2616 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -2.7140 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -1.9466 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 0.1292 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -2.4821 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 -1.9511 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 0.1248 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -0.9154 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 2.4702 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -2.2955 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -2.4479 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -2.0407 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -2.0748 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -2.2272 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 2.9378 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 2.9850 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 3.9198 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 3.9669 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 4.4344 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6701 -1.0287 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8418 0.1695 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8767 -0.2970 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 5.8248 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -3.7656 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -2.7463 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 0.9275 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -2.7582 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 0.9526 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -2.3261 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -2.5921 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 -1.9620 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -2.2015 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 2.5449 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 2.6290 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 4.2377 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 4.3642 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9738 -0.2603 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -1.6760 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 0.1902 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 1.1233 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9137 0.0058 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 5.0092 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 6.3007 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 6.5878 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3070 1.0382 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1372 0.5506 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 35 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 34 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 52102431 > 1 > 1 8 2 7 9 6 3 5 4 > 50 1 -0.24 10 0.12 11 0.12 12 0.62 13 0.65 14 -0.18 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.18 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.34 33 0.28 34 0.57 35 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 57 0.37 58 0.37 6 -0.57 7 -0.24 8 -0.63 9 -0.8 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 12 13 rings 6 10 15 16 18 19 20 rings 6 17 22 23 24 25 26 rings 6 21 27 28 29 30 31 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 031B051F00000001 > 140.8275 > 50.757 > 102385 1 17979072687700842326 10439779 11 17981880054096777353 10675989 125 18046631389585369700 10940486 97 17914892265172637046 11456790 92 18259991492031898131 12166972 35 18128252492184123275 12440605 4 18120377558341651226 12788726 201 18334003983453078970 13347071 3 18343582911468756009 13383665 225 18264793008092275630 13590594 115 18410575119043968521 14028597 1 17749379318189098106 14068700 675 18131350860226637531 14117953 113 18343867718881230671 14294032 229 18270127786026781072 14395042 24 18334009476420760016 14849402 71 18263367061227068039 15276724 80 18341894113390283390 15439362 3 17977101589352581288 15483637 11 18050005485564110897 16087824 20 18410575055321202277 16993438 75 18191026690911471289 18681886 176 18270110356918176986 19301679 30 18337106744778930978 19302320 297 18339375119545482153 21133410 38 17337030392265456969 21133410 62 17754721738637621357 21133410 90 17417801834753645113 21641784 216 18260561013358693828 21792965 96 18126870226527967780 22122407 14 18339656624408031619 23576562 1 18124312976402652823 24893992 56 18335985367957616467 249057 3 18342738559463650495 283562 15 18335698317917819290 3103668 31 18335419002692740397 335352 9 18411135874464975607 3552219 110 18113341916710776084 4144715 1 17826517957480846531 46939830 39 18114750438029331261 5219985 9 18410289237910827446 58902169 19 18058437872566842663 5969126 39 18411133641751147390 6086070 43 18264470953737836671 > 679.84 20.2 6.61 1.11 3.3 13.32 0.11 -12.99 -1.84 4.85 -0.24 0.86 0.27 -1.37 > 1468.702 > 375.4 > 2 5 10 $$$$