67927903 -OEChem-04262417293D 63 66 0 1 0 0 0 0 0999 V2000 3.1386 -3.0517 0.3295 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -3.0797 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 3.0304 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -0.2862 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.9429 -0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 1.7599 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 3.9015 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 3.8079 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 5.2588 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 5.1961 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 0.9592 0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0789 0.6097 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -1.4053 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -0.2561 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -2.7095 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -1.4465 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.2669 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 0.9535 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -2.3688 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -3.8152 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -1.4114 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 0.6315 -0.3663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8016 -3.6447 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -0.5940 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 0.9825 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 -2.1789 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 -0.2011 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 0.4279 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 1.8756 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8227 -0.7355 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.2051 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 1.9345 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 3.9593 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 3.6045 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 3.4091 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 3.8519 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 5.4304 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 6.0729 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 5.9795 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 5.3313 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 1.5199 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 0.8075 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.3488 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.3350 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.3042 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 1.9222 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -4.8239 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 0.8252 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -2.3296 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.5175 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -0.3821 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 -1.4551 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 1.9328 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 0.2777 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 1.3423 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.1840 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.2805 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 1.7930 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 2.0378 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 2.7683 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -0.7519 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4296 -1.6977 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8568 -0.6416 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 11 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 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 67927903 > 1 > 38 23 73 22 74 52 9 67 66 55 7 75 51 71 63 33 20 62 17 18 47 72 11 24 70 46 13 59 48 69 32 45 19 28 64 16 6 58 54 65 30 44 68 53 39 42 43 21 34 25 3 36 60 49 26 50 8 29 56 15 27 40 37 41 1 35 31 57 2 4 14 61 10 12 5 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.3 25 -0.15 26 0.54 27 -0.15 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.73 50 0.15 53 0.15 56 0.15 57 0.37 6 0.27 7 0.27 8 0.27 > 9.4 > 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 23 rings 6 14 16 18 21 25 27 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F5F00000026 > 103.0935 > 50.776 > 10439779 11 17980189005329282792 10675989 125 18408882937117407174 1100329 8 18340211906884661777 12166972 35 18201155572383067067 12788726 201 18261949627376756914 13140716 1 18337093593419797762 13590594 115 18409452492308965585 14363568 33 18336271236126467585 14466204 15 18338225072193336602 14790565 3 18410294726641719926 14849402 71 18194130831131698201 14955137 171 18335717069227692195 15081414 286 18341338833177853334 15210252 30 18260827155033489172 15274700 232 16539893162629493742 15320467 1 18338513036976790981 15439362 3 18122900095482106765 15483637 11 17905889171800791125 1601671 61 18412260649090100586 16087824 20 18411422769959341401 16112460 7 18271254931548193977 19427546 62 17041197940198161212 19591789 44 18339636733475466916 19611394 137 18114477755267549923 20642791 105 17978492158514201106 21033648 29 17774430719744039906 21285901 2 17988648450182763214 21304303 64 18410018757670547555 21792964 463 17531829995183777228 21796203 349 18047509765688450057 23559900 14 17979343493282223558 3178227 256 18338251448283723499 350125 39 18267588090730087315 550186 83 17968919981722915408 57307002 19 17982989427523593656 57527358 35 15553298484380134745 6287921 2 17541092499498881957 > 600.42 10.85 6.58 1.11 2.22 7.63 -0.25 -3.5 -0.07 0.84 0.62 1.13 0.33 0.14 > 1260.339 > 340.3 > 2 5 10 $$$$