67841934 -OEChem-05112423223D 57 58 0 0 0 0 0 0 0999 V2000 1.0193 -2.2892 1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -2.4774 -0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.8110 -0.5726 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6689 0.7797 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 2.2122 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 -0.2576 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 2.7405 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -1.6686 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 2.8193 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -2.7217 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 3.4258 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.4588 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 3.5722 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 -2.2735 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -1.5272 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -2.0029 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -2.3405 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.1012 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -1.8695 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -2.1370 -2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 2.9797 -2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 0.1656 2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.9508 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.4844 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 2.2695 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 2.5363 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 0.7285 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 0.5298 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 2.8816 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 2.2704 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -0.2296 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.0072 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 2.1351 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 3.7481 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -1.6758 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.9338 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.8157 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 3.4163 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -2.7292 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -3.7187 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 2.8121 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 4.4209 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -2.6855 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 4.2123 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -2.2386 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -1.7532 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -1.9233 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -2.5499 -2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -1.7008 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -2.1857 -3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 3.1314 -3.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 2.3334 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -0.6440 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 0.7640 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 1.6922 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 3.0888 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 3.5631 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 13 21 2 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M CHG 1 3 1 M END > 67841934 > 1.4 > 2 49 65 11 59 110 64 86 22 6 57 19 26 25 51 35 92 95 85 38 90 75 31 1 9 17 45 61 36 40 39 43 67 29 96 23 33 109 83 88 103 37 18 79 10 28 101 58 107 69 12 56 106 48 68 87 53 84 27 72 82 94 42 99 63 50 54 93 66 30 5 34 74 41 60 98 76 47 70 71 46 62 15 13 14 81 3 80 24 102 78 89 77 100 20 108 52 44 7 32 91 104 105 16 4 55 97 8 21 73 > 33 1 -0.57 10 0.06 11 0.14 12 0.57 13 -0.29 14 0.12 15 0.63 16 0.21 17 -0.15 18 -0.14 19 0.21 2 -0.55 20 -0.15 21 -0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.21 43 0.37 44 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 > 13 > 5 1 1 acceptor 1 2 donor 1 21 hydrophobe 6 18 22 23 24 25 26 rings 6 3 14 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 040B2F8E00000002 > 51.0515 > 25.372 > 10708813 3 18411419544232965888 11513181 2 17560524984482240590 12156800 1 13171540424939679113 12422481 6 18266721525443199970 12539773 59 17840297049472633343 12788726 201 17479194393086694509 13583140 156 18116718417756204811 16120349 306 18268430303050344832 161222 619 17475793147986418853 17921350 177 17759793750471852690 21315764 21 17395259840096147221 22907989 373 17631432579932070759 25265897 201 17844836769938532526 3493558 16 18046066227074645347 > 519.24 8.46 5.41 2.72 4.17 2.23 -0.97 2.72 5.11 2.06 -2.07 -2.1 0.38 -2.61 > 1054.955 > 300.8 > 2 5 10 $$$$