15818 -OEChem-05052402503D 53 56 0 1 0 0 0 0 0999 V2000 -5.1541 -1.1049 -0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.0442 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.4380 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5992 0.7888 0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9886 0.7264 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7006 -0.4224 0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7547 -0.5618 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3443 0.9425 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5219 -1.7780 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.7567 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 2.1123 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 1.8354 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -0.2745 -0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5474 2.1430 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.5545 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.2157 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.0438 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.6290 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7602 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -1.4697 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.1025 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3277 -0.3251 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 0.7404 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 0.7418 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 1.0075 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -2.0467 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.5874 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -1.7096 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -2.6998 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 2.9511 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 2.2762 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 2.7383 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 2.1172 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -0.4103 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 3.0759 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 2.1679 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -1.5221 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.5383 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 1.3593 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 1.6985 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 1.9985 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 1.0545 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -1.6298 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.5336 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 0.0906 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -1.6996 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -0.8068 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 0.0436 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -1.7026 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -2.2437 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.0619 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -0.8599 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 0.9074 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 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 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 15818 > 0.6 > 1 > 6 1 -0.68 13 0.28 2 -0.68 21 0.28 52 0.4 53 0.4 > 2.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > 21 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00003DCA00000001 > 75.1121 > 40.687 > 10366900 7 17894909655001882371 10498660 4 18336259050913663925 10759866 29 17823133432698042840 10967382 1 18411978074516911272 11132069 177 18341323474738643920 11471102 20 18412259558342045372 12011746 2 18408881832904500605 12236239 1 17967529052416460730 12403259 226 18341322392660450017 12403259 415 18272080604909255753 12788726 201 18194679263716637401 13134695 92 15554444128494276424 13140716 1 17906445880918461048 13221675 6 18408038528670669306 13224815 77 18040148522138380928 14790565 3 17980206279403625129 15099037 51 18411696561154533525 15163728 17 16083028717583535927 15196674 1 18411415094435558325 15309172 13 18343869917856753139 15536298 74 18271801362993720536 15848702 151 17489598835248873014 1601671 61 18410573942302336340 16752209 62 18339633452136173217 16945 1 18265897049734213400 17349148 13 17489870448949042863 17804303 29 18413670218765096181 18186145 218 18060425724458021330 19591789 44 18339075986761127718 19862831 5 18334857203700311276 200 152 17989202651139712441 20645477 70 18338792420135305020 20871999 31 18408888420941194782 21267235 1 18412269436482268958 21452121 103 18200297927644058904 221357 26 18412821387430529805 221490 88 18265054806631565659 23175994 123 17060341824769013048 23402539 116 18342450409806379998 23493267 7 18113620070965642747 23559900 14 18201147832419742728 2748010 2 18410002243479427497 2871803 45 18261105274996994152 296302 2 14923945656318336752 3004659 81 18261111812786837110 335352 9 18267863887041919716 34934 24 18411129256230867944 350125 39 18411702072062193965 4214541 1 18411697664866377797 4340502 62 16298393418089453697 474 4 17241054309484699924 4921388 177 16298398980214370969 4990 188 18202284684614074260 5104073 3 18411416189599342265 633830 44 17676207991949583406 69090 78 18343578564260082911 7364860 26 18199742712441473104 74978 22 18341325690736001203 7832392 63 18340762736608944868 9709674 26 18337105791131614835 9981440 41 17325769678908701160 > 420.43 9.29 2.1 1.09 0.12 0.44 -0.29 -0.81 2.06 0.19 0 -0.33 -0.19 0.17 > 890.647 > 232.9 > 2 5 10 $$$$