70616381 -OEChem-04232416083D 53 56 0 1 0 0 0 0 0999 V2000 -1.0159 2.3334 1.0659 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -0.0192 1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -2.7559 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -1.8088 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 -0.1194 1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -0.2748 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2981 0.9489 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0800 0.8838 -0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8471 -0.3950 -0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4919 0.1575 0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4724 -1.5053 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -1.6748 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2044 2.1365 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -0.4847 -0.7076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6178 1.6620 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 2.1597 -0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4385 -0.4768 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 2.0997 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.8508 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.6280 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -0.7253 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.6471 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 0.9583 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 0.0984 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 -1.5462 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 -0.2276 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 0.9810 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.8234 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -0.2682 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.4443 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -2.4176 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -1.9817 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 3.0312 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 2.3909 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 1.8771 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 2.2288 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 3.0402 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 0.3331 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -0.5372 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -1.4130 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 2.1192 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 2.9974 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 0.0249 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -0.7011 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 -1.7041 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.6541 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.9713 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -3.5475 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 1.9215 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 0.7226 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.6972 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.6378 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 -2.4253 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 47 1 0 0 0 0 3 12 1 0 0 0 0 3 48 1 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END > 70616381 > 0.6 > 2 3 1 4 > 22 1 -0.34 10 0.34 12 0.28 14 0.28 16 0.34 18 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 23 -0.14 24 0.06 25 -0.14 26 0.54 3 -0.68 4 -0.57 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 53 0.15 > 2.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 13 15 rings 6 14 19 22 23 25 26 rings 6 6 7 8 9 11 12 rings 6 8 9 14 16 18 19 rings > 26 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 0435853D00000002 > 89.3676 > 50.847 > 10675989 125 16752105529634762636 10906281 52 18271261511722427396 12236239 1 17989204872065208919 12403259 226 18335696126951793836 12403259 415 18412255143131996144 12422481 6 18272376325954656019 12553582 1 18335688455881389408 12633257 1 18341894129520405257 12788726 201 17988661699930453128 13140716 1 18265334099928693074 13224815 77 18335976536538841925 13583140 156 16734084860419007276 13675066 3 18273209811365643288 14178342 30 18195245516409984856 14223421 5 18265053531474678151 14341114 176 18412266108230442796 14787075 74 18339642360204137721 14790565 3 18337117846773063980 15196674 1 18410009974388762429 15209289 33 18408602565140234955 15788980 27 18260263053379712981 16945 1 18334561443519845654 17349148 13 17458347420558118786 1813 80 17313107475226723005 18186145 218 18187070776453681956 18769570 83 14692576485558990995 19141452 34 18060420244222358623 19591789 44 18409165545253522315 20028762 73 18198344146874168687 20261772 1 18413107277316979539 20739085 24 18334586779732949925 20775438 99 11607941900575747625 21033648 29 18336246995056839840 21267235 1 18408611356917041466 22182313 1 18128540366344892661 23402539 116 18342167882494207542 23559900 14 18341888611205159976 335352 9 18410291389188296213 34934 24 18339917113783812133 350125 39 18409452479297339412 392239 28 18335432283058232011 469060 322 18262816085447510529 5104073 3 18340203097869581264 59755656 215 18335422313885658831 9709674 26 18412543232606106742 > 504.32 10.7 2.35 1.26 1.88 0.27 -0.32 -1.55 2.93 -0.35 0.07 -0.39 -0.11 0.24 > 1096.825 > 276.4 > 2 5 10 $$$$