53477771 -OEChem-04252400393D 51 52 0 1 0 0 0 0 0999 V2000 -0.2414 -0.2123 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 0.3977 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 0.9364 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.5363 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -2.6635 0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 0.8739 2.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -2.0344 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -2.3296 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 0.3968 0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 3.3346 -0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -1.1561 -2.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.2987 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2320 -1.4094 0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0399 -0.5108 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0812 -0.4149 1.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9906 1.0469 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4950 -0.6482 1.0714 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7728 0.1846 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6153 0.1717 -1.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4702 -1.4057 -0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 -0.0100 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0805 2.1344 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -1.0815 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 1.7198 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 1.4421 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -0.5742 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -1.3206 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -1.5362 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -1.1498 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 1.3886 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -0.4226 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -0.1797 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.0300 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -1.7527 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -0.0647 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 1.8730 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 2.3217 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -1.9999 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0283 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -2.7729 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 0.8926 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.1725 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -2.3042 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 2.7859 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 1.4319 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 1.1808 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 4.0118 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -1.9499 -3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 1.7361 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 1.0998 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 2.3151 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 11 23 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 53477771 > 1 > 1 18 27 22 10 31 4 2 34 14 8 35 39 37 7 17 36 42 32 11 29 16 33 6 20 25 26 40 19 15 30 13 28 23 5 38 21 41 24 3 12 9 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 3 -0.56 4 -0.56 40 0.4 41 0.4 42 0.4 43 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.56 > 8.4 > 19 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 2 14 15 17 18 19 rings 6 3 12 13 16 20 21 rings > 25 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0330018B00000001 > 83.3398 > 96.545 > 10366900 7 17632005433684145385 10498660 4 18334853913929299621 12166972 35 16443061708149266828 12236239 1 17458341927358218131 12553582 1 18333171670034841517 12616971 3 16370727045422667191 12788726 201 18189912932529066757 128620 24 17894629266277461409 13009979 54 17388806492877944376 13224815 77 18410288129461196371 13544592 145 17988371377478809263 14573314 32 17632863010352568889 14790565 3 18192992622071001609 15961568 22 18263084478249710916 16752209 62 18115577150550873989 17349148 13 16660640765328923488 17980427 23 17169267242768083996 192875 21 16370721560828746932 19862831 5 17530685406998541967 20600515 1 18335707195013846581 20645477 70 16415202221835649244 23402539 116 18336538404065442247 23557571 272 18340491178548119016 23559900 14 18272660021476925526 312423 11 17459478744845171376 350125 39 18119527631141135179 474 4 15864077597986980822 5104073 3 18260823813016079595 59682541 52 16629680618536051765 9971528 1 16877933928801864562 > 449.93 10.75 2.44 1.65 3.26 0.49 0.59 1.54 -0.45 1.32 0.22 -2.22 -0.35 0.92 > 914.069 > 256.9 > 2 5 10 $$$$