31402 -OEChem-05102420153D 57 60 0 1 0 0 0 0 0999 V2000 -4.7902 0.9309 -2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 0.0914 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 0.3056 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0947 -1.0527 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2087 -0.8767 -0.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1316 0.2064 0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2467 0.2000 1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0860 -0.9734 0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0304 1.4814 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 1.5460 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -2.1833 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 0.0796 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1371 -2.0736 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -2.2973 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 1.5098 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -1.4400 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -0.6480 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -0.0759 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.0556 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 1.8160 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 0.6594 -0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5929 0.7108 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 2.1393 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 0.5248 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -1.3344 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.5636 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -1.1345 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 1.4218 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 2.4345 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 1.8282 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 2.3487 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -3.1402 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 -2.0290 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 0.5316 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -2.7702 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -2.6339 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -3.0735 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -2.6518 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 2.3683 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 1.4260 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -1.8981 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -1.6390 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -0.6047 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 -1.4614 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 0.7443 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -0.1729 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 -0.9954 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 0.8026 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.2202 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -0.9320 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 2.7254 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.0427 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 0.5544 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 2.2279 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 2.7946 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 2.4469 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 1.0437 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 31402 > 0.6 > 1 4 2 3 > 7 1 -0.68 12 0.06 2 -0.57 21 0.28 22 0.45 23 0.06 57 0.4 > 3.2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 16 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 15 17 20 21 rings > 23 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 00007AAA00000001 > 77.4878 > 35.65 > 10014705 185 18113900485053912333 10366900 7 17561080323964635530 10498660 4 18411425024695352356 11089746 13 17894903032220483460 11370993 70 18410576188665177902 11543360 7 15267346206300818024 11961588 58 17968363620364883221 12236239 1 17967810583544082136 12553582 1 18200330865283885024 12788726 201 18200024037178926233 13103583 49 8862373314725169773 13140716 1 17696480954440638418 13224815 77 17846502517180221050 13583140 156 17458068183090778984 14790565 3 17982469095998212225 15196674 1 18343029869440240942 15209294 21 13984661451564294429 15238133 3 15719393889026431822 15375358 24 18409452470749076616 15788980 27 17603307068187582520 16945 1 18200594816794034507 17349148 13 18130782360922268544 18186145 218 18339654329914196255 18608769 82 18410576236664114035 18769570 83 17240472602961126532 19862831 5 18343301440185417855 200 152 17275383209765851135 20645477 70 18341901731950616790 20715895 44 18189046508438685397 20775530 9 14834399291012695093 21709351 56 18335145332124786860 22182313 1 18199770135781440262 231179 274 17967533467331559228 23402539 116 16702307844773540920 23493267 7 17531827756693393227 23557571 272 17822579412034442285 23559900 14 18270970046936954174 2748010 2 17623564654895762123 2838139 119 17242148203427226013 296302 2 18187366531980321792 3286 77 16629953314277803642 34934 24 18409731751045062890 350125 39 18268441307151507347 4028521 119 18411136935352993831 5104073 3 18343032064400905018 5283173 99 18335415708373585764 633830 44 18128554677234087471 9709674 26 18129957688805609550 > 461.59 9.74 2.22 1.57 4.55 0.44 -0.32 -3.39 3.6 0.01 0.3 -1.48 -0.25 0.42 > 976.448 > 257.4 > 2 5 10 $$$$