60193453 -OEChem-04232416223D 49 52 0 1 0 0 0 0 0999 V2000 -4.1201 -0.5177 -1.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -2.1478 -2.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -0.0251 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 -0.4282 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -2.5041 2.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.5857 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3178 -0.1252 0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5468 -0.2821 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.3205 0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9209 0.2862 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.0880 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -0.4175 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 1.2662 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -2.0253 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -1.5315 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 1.4245 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.3810 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.6974 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 0.2810 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 3.6540 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 3.8122 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -0.4058 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -0.1310 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -1.5045 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.2299 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -1.9166 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 -0.7920 -2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 0.1110 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -0.9110 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -1.0850 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 0.5633 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7299 -0.1285 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2196 0.6263 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 1.9480 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 1.2108 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -2.3286 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -2.7244 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.2845 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -3.0782 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 2.8398 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 4.5221 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 4.8034 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.3916 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -2.0885 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.5511 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -2.7722 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.3507 -3.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.8277 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.7241 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 3 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 60193453 > 0.8 > 1 41 66 56 67 22 73 59 35 62 39 10 46 50 8 40 32 47 69 70 63 71 72 43 48 61 34 20 75 30 24 25 37 45 58 28 57 27 60 49 9 54 52 55 21 33 16 23 11 13 65 17 19 26 74 2 5 36 29 51 31 64 44 3 42 12 68 15 6 7 18 38 4 53 14 > 39 1 -0.57 10 -0.2 11 -0.2 12 0.63 13 -0.11 14 0.28 15 0.38 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 30 0.1 32 0.1 33 0.1 34 0.1 35 0.1 38 0.15 39 0.4 4 -0.51 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 0.22 7 0.11 8 -0.1 9 0.41 > 7.4 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 9 rings 6 13 16 17 18 20 21 rings 6 19 22 23 24 25 26 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967AAD00000001 > 87.8474 > 40.598 > 10090160 65 10015864288560424365 11140007 195 17489311849834649280 11370993 70 16701727307008611838 11578080 2 17388281158042619373 12363563 72 18339632370110142278 12403259 327 18186805798330732963 12422481 6 17842552947017505947 12553582 1 18335976493868711498 12592029 89 18131075918048781671 12633257 1 18334009493442133507 12788726 201 18189907417764301472 13583140 156 18115578404655119471 13692114 37 17264122862205301865 14022347 108 18337964415191887884 14115302 16 17603300445274302122 14178342 30 17624392569866236520 15042514 8 17977096860630440440 15238133 3 18187649067951293144 15420108 30 17556839632408400880 15664445 248 18341344331453482228 1601671 61 18271253707424095613 16752209 62 17969490516182106984 17349148 13 18202291303454031091 17492 89 18196652019842620063 17818456 19 17846505807484327665 1813 80 18341050735435490204 19319366 153 17530684307998923386 20832881 197 18187356580878831017 20905425 154 17836360445895486886 21033648 29 17418090971291933299 21285901 2 17986407606529729380 21330990 113 17916026750576003329 21421861 104 18335410292841903224 22182313 1 17842552951038186301 23184049 59 18272647961208712413 23559900 14 16415482692080272840 3052486 1 18192999209864745652 34934 24 18338800138687440436 463206 1 18261099756154884906 465052 167 18409173203449165171 57527293 21 17843371121809294394 633830 44 18410290346244524277 81228 2 18267299838009868048 9841814 1 18409441501503258472 9981440 41 17189794175455268225 > 528.08 9.16 3.31 2.17 8.72 3.52 0.5 -2.82 -0.95 -1.76 -0.18 -1.35 -1.76 -0.29 > 1143.318 > 288.8 > 2 5 10 $$$$