42427916 -OEChem-04202400403D 56 60 0 1 0 0 0 0 0999 V2000 5.8783 -1.1228 0.6291 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -2.7364 -1.1440 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 -1.2816 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 -2.1232 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 0.9068 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1220 -0.3473 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9919 2.0577 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 0.3958 0.0921 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 -1.2140 -0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -0.3719 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 0.7651 0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0619 2.2707 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 2.7319 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 0.8007 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 2.3022 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8883 -0.0787 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -0.8401 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.0351 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 -1.4937 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 0.2566 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -1.2722 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -0.3969 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -0.1660 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 -0.0632 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -1.2845 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 0.0935 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 -0.8456 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7866 1.4668 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -0.7011 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 1.3400 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 2.1213 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -2.1075 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8332 0.9025 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 0.5817 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 2.5454 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 2.8155 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 2.3177 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7398 3.8230 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 0.5785 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 0.2505 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 2.8373 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 2.5872 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 0.0195 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7815 -1.1404 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 0.2190 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 0.5524 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.1721 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 0.9390 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -1.7737 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -2.0746 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8500 -1.7797 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 1.8432 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 3.2033 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2864 0.9616 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6312 0.9196 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -2.6880 -1.3978 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 > 42427916 > 1 > 1 17 51 68 102 72 65 77 110 20 95 76 43 41 58 15 60 9 83 87 61 5 84 53 105 90 78 100 45 8 101 23 97 27 50 113 80 7 10 34 88 42 91 46 22 33 56 26 49 70 30 54 109 67 48 40 75 18 81 106 39 13 52 104 6 103 79 71 16 74 24 2 59 47 82 4 96 37 112 14 107 111 28 69 89 99 92 64 36 29 11 31 108 3 85 93 32 25 44 86 55 21 57 66 19 73 38 98 12 94 62 63 35 > 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 > 0287660C00000001 > 72.152 > 55.998 > 10 15 18408603656884763707 10299344 5 18408037416205801643 10625338 86 17895187776152856957 10883706 142 17095239224871517658 11181472 205 17845945034640897176 11386260 185 15123500445781589394 11534866 41 14490187215993089696 11578821 258 18335417950895836021 11646440 116 15285354025189590950 12089408 11 18410852174599986879 12539765 74 18343588421078756758 13008946 170 11815312954786412026 13383668 251 16154275052128032925 13617811 41 16200157599678577168 13692114 37 8214139643011632072 13740195 50 18187369857356134891 13947947 19 18409443709875857501 14117953 113 15985104123910800889 14118638 360 16200159737923521795 14251757 52 18334859433152328372 14251764 18 18409727361926161471 14849402 71 18041563641049176461 15183329 4 17632579352926096578 15198563 99 15625959624602892248 15276724 80 18187076230941153860 15461852 350 17346592015704002167 15690457 1 9655579604268621100 1577012 14 18411976992122219831 15840311 113 18260271837342129756 15890870 6 18343863295966423605 16087824 20 18130788915839597225 16989713 51 17345182506317408999 1754908 1 16298108696275930553 17686467 74 17822014238095232613 19315958 150 18343024363213527383 195137 175 18272655657674199017 20165401 70 10231492791587928796 21130935 74 11819813191184700792 21781055 127 17417829326791391745 21792934 111 17346307190974813946 22224240 67 16443066089094932955 23576562 1 15697133276080638857 249057 3 17561078129368118491 3092352 35 18333729130435106826 335352 9 18060132151112117829 3633792 109 13758078489248396015 3711267 37 18341905077925722089 4073 2 18334859437268811851 4149490 64 17676485030410363786 4197921 191 18340769251910978481 4516262 110 18335691695410733903 45270241 37 18412269433142162150 4616759 239 13912322361898194501 504579 68 17489872656630960832 5265222 85 18341613754404099351 57359948 33 18130795521198092180 5758199 1 17748825215483119219 5776283 40 18343582975566114353 59682541 35 16732988617973493785 6081469 158 11383833758080537507 6328613 192 18411982472442265548 67123 10 18408041814821804179 9663363 56 12685092593284729003 9953998 17 16588026831940966147 > 642.53 34.73 2.53 1.17 22.2 0.4 -0.09 19.37 -0.94 -0.87 0.86 -1.78 -0.02 -2.71 > 1379.05 > 358.2 > 2 5 10 $$$$