53316350 -OEChem-03192402193D 75 79 0 1 0 0 0 0 0999 V2000 0.2482 4.1206 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -1.7580 0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -0.0334 -2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.0957 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -2.5107 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 0.0587 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 3.2665 0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2652 0.5625 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2952 2.9964 -0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9732 0.8652 0.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0579 2.3570 1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1638 1.8468 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2296 0.4169 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0975 -0.7007 0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4112 0.1776 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.8935 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 2.6953 2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 1.6345 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -0.7295 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -0.4617 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 1.7573 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -0.9017 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -0.8746 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.3099 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -1.7856 0.7759 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4982 0.0963 -0.4793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2018 -2.5905 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -1.1682 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 -0.2164 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -1.7470 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -3.1368 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8866 -0.1951 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -3.6443 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 -0.3763 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -1.9070 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 -1.2217 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 3.1514 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.2792 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 2.5293 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.1124 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 1.2389 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -1.0340 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 3.1550 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 4.5342 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 4.5368 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 3.7249 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 2.0357 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.5978 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -0.1789 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 1.2735 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -1.6672 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -0.5306 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.1459 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 2.1091 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 -0.5356 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 2.1476 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 1.0566 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 0.3702 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -1.9408 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.9678 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 0.4472 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.2866 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -3.8693 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -3.0639 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -3.5605 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 0.6760 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -1.0317 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 -0.4481 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -3.4281 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -4.6020 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -3.7146 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5562 0.1579 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -2.5648 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -2.5532 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9179 -1.3461 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 74 1 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 33 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 36 75 1 0 0 0 0 M END > 53316350 > 0.8 > 1 4 7 8 3 6 2 5 > 42 1 -0.3 11 0.09 12 0.23 13 0.3 14 0.42 15 0.57 16 0.09 18 -0.29 19 0.14 2 -0.43 20 -0.29 21 -0.29 22 -0.14 23 -0.29 24 0.14 25 0.42 27 0.66 29 -0.15 3 -0.57 30 -0.15 33 0.06 34 -0.15 35 -0.15 36 -0.15 37 0.1 4 -0.68 49 0.37 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 61 0.15 62 0.15 7 -0.04 72 0.15 73 0.15 74 0.4 75 0.15 8 0.06 9 -0.05 > 5.8 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 6 8 10 13 15 rings 6 22 29 30 34 35 36 rings 7 1 7 8 9 10 11 12 rings > 36 > 10 > 0 > 2 > 0 > 0 > 1 > 2 > 032D8AFE00000001 > 119.2334 > 45.782 > 10675989 125 18117282673390512932 1100329 8 18265901443512124514 11135609 187 17897457309570548308 11513181 2 18196946465610028726 11607047 403 15332325385324613083 12422481 6 17417815011069158847 12788726 201 18272095993396970392 13140716 1 17834671969834917832 14068700 675 18202282520035271601 14117953 113 18343295947713576655 14394314 77 18412548733990136833 14955137 171 17988358286550138763 15001296 14 18337107994439366094 15439362 3 18050286174768158329 15927050 60 17764308740257462164 17492 89 18193839241618366286 18681886 176 18271239538643666211 20642791 35 18338519772017955672 23559900 14 18195245744111459505 24771293 8 18200300147598617632 24893992 56 18340487868463417579 350125 39 18411140190859238952 463206 1 18262801911949730210 469060 322 18339645521009996017 57527293 21 18053961557895466600 6086070 43 18269538568844493013 6669772 16 17979070810177394844 > 706.54 13.32 4.31 1.61 4.52 2.17 -0.12 -7.75 2.6 0.34 -0.51 -0.2 0.1 -2.33 > 1507.259 > 388.7 > 2 5 10 $$$$