71313226 -OEChem-04242416033D 78 79 0 1 0 0 0 0 0999 V2000 -0.5032 -2.3199 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -4.7582 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -0.4247 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.6461 2.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 0.1985 -1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 2.5622 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.5952 -2.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 4.7516 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -0.0584 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 2.6274 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 -0.6866 -2.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -2.3640 0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6391 -2.4650 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -2.5760 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4667 -3.5050 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0885 -3.5336 0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3978 -1.5648 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -3.9971 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -2.1931 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -4.5778 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -0.0984 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -1.6899 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.2930 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5895 0.5162 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 0.6807 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -1.0189 2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.6195 1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7310 -2.4471 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 2.0642 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 1.9531 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 2.6432 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 2.0168 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 3.0583 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.5704 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 3.8594 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.9740 3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 4.0752 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 3.0722 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 5.4184 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -1.4324 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -1.5769 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -3.2923 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 -2.3922 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -3.4424 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -3.8679 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -1.7362 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -1.7979 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -4.2568 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -4.0917 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 -4.7380 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -1.5880 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -4.3326 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -5.5752 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -4.6374 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 -4.7998 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 0.2114 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 0.2013 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -1.0036 3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.7643 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -0.2627 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -2.0591 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -3.5191 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 -2.3471 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 3.6511 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 2.1824 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9735 -1.0134 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 0.4957 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 2.0295 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 3.9709 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.2156 3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 1.9625 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 0.9910 4.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 2.1660 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 5.6553 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 5.4752 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 6.1951 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -0.8027 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 -0.6601 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 36 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 24 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 68 1 0 0 0 0 11 34 1 0 0 0 0 11 77 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 35 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 71313226 > 1 > 1 2 > 46 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 -0.12 38 -0.15 39 0.14 4 -0.56 5 -0.57 51 0.15 55 0.4 6 -0.57 64 0.15 65 0.15 66 0.4 67 0.4 68 0.37 69 0.15 7 -0.57 73 0.15 77 0.37 78 0.37 8 -0.57 9 -0.9 > 5.8 > 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 21 24 25 29 30 31 rings > 39 > 6 > 0 > 3 > 0 > 0 > 1 > 964 > 0440274A00000001 > 108.212 > 65.979 > 10439779 11 18194101122827282880 10864689 126 18337956671286836253 11513181 2 18054229009793432397 12788726 201 18264784155162598500 13122387 1 18336816567722893296 1361 2 18410848889282107161 15320467 1 18410849928384572281 15975801 100 17385997348243840308 19319366 153 17458340819436024176 19930381 70 18337946775782445209 20764821 26 18408603686342808376 24941158 1 16773239629785021048 325973 47 18194398016330494633 463206 1 18335983064868227657 5081480 168 17699325271358242260 5171179 24 18126020483294226004 5776283 40 18339936948133014172 6823239 73 18342461456515389684 > 740.7 9.86 7.4 2.16 3.56 2.5 -0.37 1.03 2.48 0.7 0.1 -3.05 -0.92 1.05 > 1520.701 > 421.8 > 2 5 10 $$$$