58785228 -OEChem-03282416353D 63 64 0 0 0 0 0 0 0999 V2000 -4.9412 3.0098 -1.2506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 2.5030 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6942 -2.5465 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0140 1.1882 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -0.1958 0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 1.5242 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 1.2835 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 -0.1330 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 0.3505 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5847 -1.1296 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1059 -0.8372 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 1.6954 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 2.8595 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 0.5942 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -2.0147 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -0.3217 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -0.1520 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 1.1727 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -1.1059 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -1.0378 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -2.0629 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -2.0443 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -1.4897 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.6986 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -1.4772 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 0.1682 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 1.5106 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9635 -0.8314 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7219 1.8534 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3155 -0.4886 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6948 0.8538 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1781 1.4690 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5172 1.9945 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4181 -0.2564 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -0.3368 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 -1.1525 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7202 -2.1283 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 2.4739 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 1.9893 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 0.7684 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 3.6385 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 2.7508 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 3.2427 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.5553 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -2.5217 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -1.7336 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.7446 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -1.2724 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 1.9855 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.2871 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 1.3549 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -2.0565 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -0.1281 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -2.9864 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -0.9805 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -3.7890 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -2.4171 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -2.4119 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 0.5857 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7543 -1.8913 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0123 2.9013 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0699 -1.2708 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0937 2.1576 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 63 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 59 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 M END > 58785228 > 1 > 1 25 36 49 57 8 45 32 11 26 56 58 38 35 29 37 67 6 53 12 51 55 10 34 43 62 30 63 42 17 65 59 46 3 23 9 47 16 64 31 54 14 13 41 39 4 33 52 7 5 22 40 50 27 21 44 20 19 18 48 66 61 2 28 15 24 60 > 38 1 -0.06 10 0.14 11 -0.28 14 -0.15 15 0.14 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 0.14 25 0.62 26 0.12 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 4 -0.53 44 0.15 48 0.15 5 -0.55 52 0.15 53 0.15 54 0.15 55 0.15 59 0.37 6 0.14 60 0.15 61 0.15 62 0.15 63 0.45 9 -0.14 > 8.8 > 8 1 18 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 3 6 12 13 hydrophobe 6 26 27 28 29 30 31 rings 6 6 7 8 9 10 11 rings > 31 > 0 > 0 > 4 > 0 > 0 > 1 > 6 > 0380FDCC00000001 > 95.6558 > 40.596 > 10 15 18334296461687127851 100830 39 18409446964680585737 10369192 42 18059855052770450909 10580692 12 18410575059758769794 10625338 131 18340481175569969296 10625338 86 17530958078025571533 11181472 205 18342462504529458442 12664476 115 18342453738833724537 13248334 5 18054232020983745335 13726171 33 18193840337331185537 14428016 86 18272937107197688187 15183329 4 17847066605790761890 15461852 350 17703787067969005615 15604295 49 18200025291668384520 1577012 14 18341045298091614334 15840311 113 18334298656827002886 15890870 6 18343300354238953043 16758388 162 18409439268494389136 16989713 51 17201911747345417463 19302320 297 18336271214145261581 20105231 36 14345792730499075930 306946 40 16701729541514635288 4073 2 18113904896023028714 636775 72 18411140196209572361 9962374 69 13623820483198477867 > 617.25 37.38 3.04 1.04 0.22 0.69 -0.39 16.86 3.95 -1.84 -0.66 0.62 -0.11 -1.23 > 1268.566 > 356.7 > 2 5 10 $$$$