56337532 -OEChem-04242406483D 43 45 0 0 0 0 0 0 0999 V2000 -2.4523 -3.9972 0.7901 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -1.3816 -1.2567 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 1.2990 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 1.5254 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -0.9383 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.2509 0.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 -1.7021 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.3138 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 0.4313 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.8114 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -0.5767 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -1.8195 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -2.7645 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 0.2723 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 0.7059 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -1.3788 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -2.5749 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 2.3533 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 1.1248 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 2.0404 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 2.4405 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.8944 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 3.3474 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 1.5669 2.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -2.1195 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -0.5517 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 -2.7160 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -3.7465 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.9457 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 2.8547 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 0.7773 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 2.4057 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 3.1168 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 3.9210 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 3.7566 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 2.8596 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 4.1717 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 1.5845 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.7616 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 2.5097 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -3.0194 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -2.1781 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -2.0530 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 56337532 > 0.8 > 4 20 35 14 7 9 16 19 23 33 12 22 17 30 27 28 8 5 29 24 34 13 2 18 3 32 31 25 10 26 15 1 21 11 6 > 31 1 -0.14 10 0.08 11 -0.15 12 -0.15 13 -0.18 14 0.04 15 0.23 16 0.33 17 0.19 18 0.28 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.03 8 0.08 9 0.08 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 14 15 16 rings 6 14 15 19 20 21 22 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 035BA47C00000004 > 94.591 > 35.603 > 10165383 225 18045242469674607295 10498660 4 18260823761793008445 10670039 82 17829065530333441508 10764073 3 17623245479197482730 11640471 11 16878769612777347155 12363563 72 11455589012053389599 12788726 201 17680978905915043755 13083527 12 10951175906222305795 13103583 49 8357995410281876908 13383661 66 14166743450721541253 13965767 371 17241028925710892494 14251757 17 18339940254809308998 14251764 38 18337390543252918044 14289585 56 17328052891933828100 14713325 29 17902528304283378056 14848160 33 10950605307532665973 14957384 54 17604690227544653300 15163728 17 17824562970188019388 15210252 30 18048603612196183668 15324884 4 17047945097401511946 15475509 35 12244258936424301805 17921350 177 15512219243686830029 1813 80 10879404250348864751 20465049 17 18055643815482038755 21133410 52 8714259065488398432 21864079 5 18260263044995688549 221357 26 18060135402001577247 22907989 373 18192140719285568807 22956985 138 14723268674217852066 23557571 272 18046347701887903491 23559900 14 18271534117998204342 238 59 17702930556399190726 2637199 183 18196656190265926775 2838139 119 18043249253110884076 3380486 77 18049162168667190866 46194498 28 18200607963504558646 474 4 18117827816688300277 5262128 65 17131824344487780177 613672 6 10879409674518091445 633830 44 18269267968271236365 7399639 24 17554601073503901818 7808743 9 18261387918321055273 9981440 41 18262505017776794066 > 497.62 9.01 4.37 2.04 0.8 0.68 -0.47 -6.65 5.4 -0.99 0.11 1.01 -0.36 1.54 > 1050.242 > 283.3 > 2 5 10 $$$$