24524882 -OEChem-04242420363D 50 53 0 0 0 0 0 0 0999 V2000 6.1051 -1.5546 -0.5375 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.4154 1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 2.0039 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 0.4112 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 0.8765 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -1.3174 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0797 -0.2526 -1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5476 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 -0.2822 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.0611 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 -0.4860 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 0.7756 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -1.6440 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 0.2917 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.9007 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 0.0351 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 -0.7453 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 1.8124 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 -0.3714 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -1.1937 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 0.8422 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.5937 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7182 0.2983 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2738 1.5613 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 -1.5544 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 0.8729 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 -0.3101 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -1.5238 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 2.7419 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 3.5092 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0017 -0.2783 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 -2.3200 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 1.1502 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -2.7551 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 0.7290 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -2.1342 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 -1.7289 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5733 2.8030 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -1.2092 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -2.2166 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7823 0.1188 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 2.3608 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 -2.5060 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 1.8207 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 -2.4542 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 3.4395 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 2.0727 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 4.1834 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 2.8231 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 4.0971 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 31 3 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 24524882 > 1 > 2 60 4 9 32 79 28 7 11 42 19 23 5 8 22 35 33 80 77 38 52 14 50 15 69 40 12 6 72 44 31 68 62 78 54 45 67 66 34 55 1 51 37 48 61 39 17 73 36 43 3 18 49 47 74 71 41 65 53 76 21 13 10 70 57 46 64 59 75 29 58 26 30 16 25 56 24 20 27 63 > 42 1 -0.08 10 0.12 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.34 21 0.08 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.07 28 -0.15 29 0.28 3 -0.36 31 0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.56 8 0.05 9 0.33 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 9 11 12 rings 6 11 12 17 18 23 24 rings 6 19 21 25 26 27 28 rings 6 8 10 13 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0176385200000002 > 94.5661 > 50.836 > 10050765 1 18122909729172074058 10076449 9 17489870444944148105 100830 39 18408605850958924073 10299344 5 11312057647255670618 10674148 151 11167938052675102086 11315181 36 18272937124968356003 11409948 35 17096076989041350882 11477941 20 18409158919026437589 12082328 90 17274827909070277281 12089408 11 16773805783610017410 12664476 115 18342735217393343513 12758862 11 18411138082035240779 13811026 1 18410577279913671604 14118638 360 18114460059310660779 14251764 46 18409730672945253755 14344974 52 18260828242013636055 150020 25 18413386527453547921 15183329 4 18334013861049178019 15247644 1 13973969805023189348 15289351 153 18334852776296041298 15328684 2 17386552575651410800 15352257 5 10447928360858460404 15399244 5 18342165640658858424 15419008 47 18273208694875458273 15461852 350 18060700619450155479 15840311 113 18334580179370217868 16120349 18 18272651273340641232 16758388 162 18410002227449318506 1754911 235 18272931635192945479 17686467 74 18334858359558080729 1818759 1 12967130522988110029 18608769 82 18412824694222992685 20105231 36 12319736973148121469 21057603 95 18334865988302317733 21150785 3 17275386503641958711 21267235 1 10737279157129400466 21792961 116 18131637759921480042 232437 2 8718827587482679961 246663 6 12103848964129238578 335352 9 17846501456935183170 395649 100 18338515343960096631 4073 2 18188497981798119754 4325135 7 18201719557397206807 437795 83 18130790001717503009 44280117 145 18202001071477191567 44389302 135 14418119748600912424 45377200 153 14333119819406178423 4874694 18 18187364341532171099 54039377 194 14836402549864375553 5937810 71 18201162040757445561 636775 8 15985100856501024783 6691757 9 16443074906504445593 67123 10 18342739632503490614 > 609.26 35.54 2.33 0.95 9.65 1.88 0.01 5.52 -7.52 -1.65 -0.48 -0.9 -0.03 1.38 > 1317.883 > 333.2 > 2 5 10 $$$$