60190920 -OEChem-04162408063D 57 60 0 1 0 0 0 0 0999 V2000 6.0438 1.6671 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 2.4652 1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7193 1.4456 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 0.5750 -0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -2.0603 0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 1.5965 -0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3982 0.5948 -1.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3706 -0.4986 -1.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2179 -0.6765 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.6362 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -1.3855 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -0.4640 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 1.9371 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 0.3904 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -1.6542 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -0.5630 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -1.3647 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -0.8771 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 1.4737 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -1.0611 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 1.2895 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 0.0221 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -0.1665 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -0.3249 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -0.5134 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5824 0.5711 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 -1.7817 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9434 0.3873 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7150 -1.9655 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5097 -0.8811 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1031 1.1865 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 2.4766 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 0.8109 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -1.0415 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -1.3043 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -0.7684 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 -2.3272 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1270 -1.2786 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9907 0.4760 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 1.0775 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 2.7262 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -2.6391 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -1.6389 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1736 0.3834 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3681 -0.8095 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -1.7280 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 2.4845 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.6794 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -2.0527 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 2.1470 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 1.5641 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 -2.6368 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 -2.9535 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5588 -1.0947 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5679 2.1384 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2483 0.5026 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 0.8381 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 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 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60190920 > 0.8 > 1 9 22 20 17 11 3 8 16 4 14 10 6 21 15 24 2 12 13 18 23 19 7 5 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039670C800000001 > 85.8932 > 45.678 > 10 15 18059576926903022541 10162869 55 17060328648590246357 10299344 5 18186803586606860391 10533779 47 18271538506816841371 10625338 131 17846502500512581817 10625338 86 15985108484025176603 11135609 127 9727337040871551386 11135926 11 18411974751009511679 11456790 92 18131069350478881577 11607047 141 16271646673512891102 13165054 54 18193279585434896113 13627175 4 16081083818905519963 13668630 136 15791449340165809095 14251764 18 18410294739758665671 14344974 52 11314321555210040934 14347424 109 18341047518869287848 15183329 4 10519991452813022343 15247644 1 15357694176567650312 15419008 145 18271524195642822737 15475509 35 18114729470504946106 1577012 14 17417524843110614244 15840311 113 17988924501190823728 1754911 235 11527951153684908027 1818759 1 16298390149825017427 18335252 114 12175616274249741218 18681886 176 7997685360419463319 19301679 30 18198624338018810062 20105231 36 14418137323047430713 2026 5 16733812079311277346 21150785 3 9295289439482360717 21267235 1 18335138675120487918 21344244 181 16443063873044529648 21344244 246 13840533018321319696 21360443 126 10015576211992724252 21792934 111 17917990564274517857 22224240 67 16630806612436212039 23576562 1 10375283649196614371 246663 6 15213304123343007549 24893992 56 18202564017066891763 306946 40 16630522887730263377 3178227 256 18409727366110384942 4073 2 18116441526031435211 439807 62 17894348869764861970 4874694 18 17988926648801079415 5104073 3 17915730080332021118 6057620 51 10231761076761277597 636775 8 9439107751747394761 99344 41 18413392038598533647 9962374 69 16878509054681777687 > 610.4 30.65 2.02 1.34 44.12 0.13 -0.12 -5.17 -15.18 -0.64 -0.55 -1.05 0.05 -1.77 > 1318.84 > 333.3 > 2 5 10 $$$$