70587985 -OEChem-04262401543D 57 60 0 1 0 0 0 0 0999 V2000 0.2661 1.0710 2.2667 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 2.5818 -1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -0.0802 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -0.4513 -1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 1.2755 1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.9851 -0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 1.5064 -0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.9978 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0590 0.7108 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3811 0.4680 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 1.8313 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6963 1.9008 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 2.3941 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 1.0173 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -1.0696 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.0718 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 1.2517 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -0.9415 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 0.9453 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -1.0053 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -0.4175 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -1.9793 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 -0.0904 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -0.5779 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.5194 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 -1.8404 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -2.7819 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 -2.0386 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 -0.1495 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.9424 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1802 -1.1236 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.3009 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 2.7610 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 2.7145 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 2.4168 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 3.1505 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.6102 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.7427 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 2.1085 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -1.3973 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -1.5353 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -1.4933 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 1.4602 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -1.9442 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 -0.5569 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 1.7211 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 1.0432 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 -2.6958 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 0.6745 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4398 0.2725 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -1.4070 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3963 -1.9654 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 -3.6401 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4602 -2.7964 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6147 0.5632 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 -3.9254 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1828 -1.1694 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 70587985 > 1.2 > 2 74 34 80 48 78 39 20 73 11 14 25 18 38 64 24 3 26 82 71 27 8 22 21 49 77 56 79 59 55 67 29 6 81 16 83 68 1 54 62 61 66 17 30 15 51 75 42 13 9 60 52 70 47 46 72 65 76 44 36 50 4 57 19 33 7 28 43 5 10 85 37 53 69 35 40 31 58 32 41 45 12 23 84 63 > 39 1 -0.45 10 0.23 11 0.28 12 0.58 16 0.66 17 0.57 18 0.42 19 0.2 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 4 -0.57 43 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.59 7 -0.65 8 0.36 9 0.44 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 10 14 15 hydrophobe 4 6 9 11 12 rings 6 20 22 23 28 29 31 rings 6 21 24 25 26 27 30 rings 7 1 6 8 9 10 11 12 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0435165100000002 > 92.2689 > 49.324 > 10 15 12319736968726481574 10280341 67 10809931612902632078 10930396 42 14979944848763171914 11331351 85 18412820313583912725 11828532 37 17676779759550420354 12120059 9 18127950070920753311 12539765 74 12035993665569042401 12838862 33 15625955206015246587 13383665 225 13985202377912496351 13533116 47 18131068273069876176 13782708 43 18343582945042088296 13914758 101 18343587317751611409 14028597 1 16486984968364421115 14216079 64 18410854356422053702 14400156 162 18410019836652156363 14565420 104 11743844651297961900 14856354 85 16008750243455024707 15183329 4 17676202481232281841 15188451 53 17989487407777353544 15475509 35 17988917865355315498 15475509 8 17822009817782594541 15510800 12 18410583860210491526 15629462 23 18187090538179180889 15721738 202 18059855039400856258 16728300 4 17702946907624653766 16994733 274 9367345907817059039 18335252 114 11963385237970429114 18393751 57 12967125004356444668 19841028 212 18410292498160965386 20105231 36 17458067084618524539 2026 5 18410009931983356983 21033648 29 12391507569403375088 21307412 95 17676500444599336002 21344244 181 18040716991399630554 21639891 77 17560800974955370641 21781051 124 16805612494427091507 21792934 111 15123514696382817641 21814621 53 18339075003899452289 22224240 67 12607407697665199069 23569943 247 18189051984690890762 23576562 1 14852465370900734463 3383291 50 18408319995137554442 3472631 163 10665228142553946184 34797466 226 17167862010915157532 3886686 26 16337823945477025462 4093350 32 18264204897609322316 4258327 124 11530771392167043507 439807 62 18412825772634453878 4403749 210 11024107638849830981 474113 269 17775566399264521759 5104073 3 14763523538782867294 5718773 13 18337107874592011310 9689198 14 8646768906496409162 > 608.38 23.64 2.73 1.78 0.76 0.67 0.65 21.62 -1.19 -3.06 -0.24 0.7 -0.54 0.23 > 1291.625 > 342.3 > 2 5 10 $$$$