42427915 -OEChem-04192401173D 56 60 0 1 0 0 0 0 0999 V2000 5.8773 0.9674 -0.9415 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 2.2742 1.7472 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2876 0.5647 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 2.2820 -0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -0.7834 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1121 0.5963 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0850 -1.7411 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -0.2002 0.1810 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7345 0.9976 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.2866 0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8082 -0.0195 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9760 -0.8984 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 -2.3580 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 -1.6134 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -2.4616 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8850 -0.2785 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 0.7158 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 0.1387 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.0967 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -0.0577 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.9002 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 0.3229 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 0.1184 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 0.0243 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 1.0548 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8598 0.0655 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 0.6832 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 -1.2692 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 0.7422 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -1.3394 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -2.0008 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 1.7436 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8832 -0.5540 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9072 1.0200 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -0.5085 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 -0.8360 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -2.9174 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -2.8194 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -2.0091 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -1.6945 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -3.5083 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -2.1309 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 -1.2889 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8821 -0.1484 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 0.4247 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -0.1673 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.5376 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -0.5047 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 1.1769 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.7350 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 1.7985 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -1.9059 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -3.0524 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3901 -0.3231 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6406 -0.7549 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 2.2266 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 33 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 25 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 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 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 28 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 56 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 42427915 > 1 > 2 60 43 94 48 58 74 64 50 46 52 75 62 7 33 92 56 89 44 13 24 100 59 5 25 76 40 10 41 68 66 79 12 36 51 32 11 96 83 63 15 97 81 8 77 37 93 90 82 78 39 38 34 104 49 16 22 85 72 95 103 9 80 67 17 91 45 53 28 27 6 4 105 20 31 70 26 102 14 98 61 29 101 54 21 55 86 30 35 84 42 19 1 18 71 47 73 99 23 88 65 3 57 69 87 > 38 1 1.45 10 -0.57 11 0.36 14 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 0.54 24 0.05 25 0.44 26 0.08 27 0.17 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.11 33 0.56 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.15 53 0.15 56 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.49 > 7.8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 25 27 32 rings 5 6 7 26 28 33 rings 6 17 18 19 20 21 22 rings 6 24 26 28 29 30 31 rings 6 8 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0287660B00000002 > 72.1785 > 55.998 > 10 15 17346876763218841056 10162869 55 18260266361359151028 10391435 84 17203609315872565015 10666366 153 15213016033773951630 10883706 142 14117801306593614036 11408170 108 17749388109982020962 11719270 70 17989210330346540310 12013929 112 11314303889877658522 12082328 90 17458067076028114961 12089408 11 18260269664236513565 12522641 24 18334289895173074344 12539747 91 16845567600641077905 12838862 33 17489581248138413863 13560911 43 17846780715171226136 13692114 37 18272650164891861414 13914758 101 17603867771831293381 14117953 113 14562530682594834755 14118638 360 16701751457704162751 14216079 64 16877659042241552618 14400156 96 18115589387393612772 14461889 52 17489594454582931566 14849402 71 12175610798335432571 14918687 75 14045447983084011733 15131766 46 17682408288269642284 15183329 4 18412273822065559538 15198563 99 15502649347986798886 15510794 2 17060346188418940469 16087824 20 12252169772299048751 1754908 1 15913329096019391519 18608769 82 17275103946618300245 19841028 212 18188204304545138162 2026 5 17386839514132334234 21095123 293 10159702400028360643 21130935 74 17345766157168631614 21315759 40 18334299764406377476 21521721 280 13254794638310064252 21781055 127 13190618275164412463 21895431 317 17749659693491060066 22002106 203 17059200618733417079 22224240 67 14549020979361959573 23524908 199 16153697709496784771 23559900 14 17917144027370229521 249057 25 18335999604803706524 249057 3 13479136817392738061 3004659 81 18340770434024100977 335352 9 12468637253434967713 3633792 109 17458062642894118913 4149490 64 17968386736185248003 4173938 188 15123500450831294231 4516262 110 17315092163162934092 45266715 3 16443343131106420515 474113 269 18114177497881394818 504579 68 12612755701016513534 5109719 28 15985099730697061434 5283156 175 18408887330378178113 58083652 198 17168155546229269556 58902169 19 17676491709173653383 59682541 35 16630524042321838083 6081469 158 17968093119008846221 6201320 215 17822848660110557773 9663363 56 17489868238159320969 9953998 17 14836118880243792469 9962374 69 17203316867312454261 > 642.53 34.61 2.06 1.59 24.72 0.38 -0.02 14.55 2.81 -0.38 0.82 -3.11 -0.05 -3.9 > 1379.052 > 358 > 2 5 10 $$$$