69584419 -OEChem-03282412363D 61 63 0 0 0 0 0 0 0999 V2000 -5.7472 1.6074 -0.6830 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.2866 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 0.3611 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -3.1087 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 1.2949 -1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 0.7872 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 -0.3884 0.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.6290 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -0.3412 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -0.8551 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.1484 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.0999 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3846 0.1796 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -0.9146 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -1.8361 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 0.3854 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -0.1578 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -1.4577 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 0.7637 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 0.2337 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1997 1.3769 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0548 0.2556 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 0.6636 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3823 2.1337 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1330 -0.1192 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4341 1.7411 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3132 0.6297 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 0.8233 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -3.9876 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 1.3662 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3585 0.0541 2.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6006 1.6728 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -1.5158 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 0.2120 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 0.5594 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -1.1698 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 0.0128 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -1.7071 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 -1.0513 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 0.6567 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -0.2495 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -2.0020 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.0997 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 -0.6413 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -2.1401 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 1.7960 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4838 3.0026 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 -0.9857 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3582 2.3132 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1419 0.3394 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -3.6430 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -4.1629 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -4.9540 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 0.4082 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 1.6490 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 2.1315 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4451 0.3883 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 -1.0153 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 0.1784 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3196 1.8349 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7524 2.2323 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 23 2 0 0 0 0 7 20 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 69584419 > 1.2 > 4 11 41 98 51 60 54 70 72 34 92 64 38 18 33 8 21 84 63 5 43 65 71 62 10 15 77 28 104 79 93 47 48 97 73 74 87 17 27 49 42 89 13 2 20 76 30 68 90 82 23 103 24 69 86 35 53 80 45 85 88 36 40 96 55 1 7 56 14 95 39 26 22 83 6 31 25 78 37 57 16 59 32 81 52 58 100 19 29 3 66 50 101 61 9 46 75 91 12 94 44 99 67 102 > 36 1 -0.08 12 0.28 13 0.28 14 0.08 15 0.08 16 0.08 17 0.05 18 -0.15 19 -0.15 2 -0.36 20 0.33 21 0.04 22 0.23 23 0.71 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.12 29 0.28 3 -0.43 30 0.28 31 0.14 32 -0.3 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.57 60 0.15 61 0.15 7 -0.57 > 13 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 1 7 20 21 22 rings 6 14 15 16 17 18 19 rings 6 21 22 24 25 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0425C62300000004 > 97.2872 > 45.754 > 10 15 18335140877589553207 10165383 225 18413108346716577851 10190206 1 11240009944786226159 106641 1 18114187428051270959 10930396 42 17676486150752690205 11408170 108 13767923486172475448 12498461 61 15140682505114346337 13540713 5 17753348744465768175 14117953 113 13830133901944149600 14344974 52 16415471679462236033 15247644 1 13118005504320753265 15347590 135 17313099723042927032 15461852 350 9655582920321165850 155225 1 17704354359506401144 15706992 2 17418102014196163419 16992610 120 14764627512470759653 1754911 235 15052011269380425112 1818759 1 12757150169567749008 19302320 297 18333449872779761908 19315958 150 18341899554455166230 2026 5 12035716606077389392 21895431 317 13190325861297000120 22224240 67 18410017607569267695 232437 2 13695587750542646152 23576562 1 14763761140204516849 24771293 8 18410294709831395743 306946 40 17274819165281611096 4339292 15 10665225960636661442 44280117 145 17844522408566717222 4760202 170 15123500446625621314 59521660 218 14979691948119018804 636775 8 9079112267611553857 6673363 416 16128656349849850449 6691757 9 18260539057027862719 9953998 17 18334571369901579078 > 628.07 41.8 2.38 1.92 100.16 2.33 0.31 -28.55 -30.41 -3.34 -0.05 0.56 -0.72 0.8 > 1308.167 > 359.9 > 2 5 10 $$$$