15658030 -OEChem-05062405223D 49 52 0 0 0 0 0 0 0999 V2000 -3.0858 -0.8638 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 1.1853 -0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 0.4870 1.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 2.3750 -0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 1.0694 -2.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 2.8148 -1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 2.0723 -2.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.8483 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -1.1490 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.5463 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -1.8488 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -0.9882 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -0.7143 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -2.1031 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 0.3199 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.6983 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.4339 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -1.8228 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -2.1321 -3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 0.3915 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.5389 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 0.6386 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -1.2917 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 1.2836 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -0.2031 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 1.6365 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 2.3133 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 2.5954 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 -2.8554 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -1.9131 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.7981 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -0.2390 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -1.2370 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -2.7947 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -0.2940 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.7593 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 0.2140 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -2.2637 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -1.2029 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -2.7777 -3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -2.6360 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -2.3931 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 1.4824 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.9470 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -0.0110 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.7700 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 3.0076 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 3.5087 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 3.6597 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 15658030 > 0.8 > 1 57 33 21 30 52 27 60 61 66 47 72 48 18 70 64 24 14 26 63 35 25 59 56 34 41 37 50 36 4 69 19 7 23 46 39 29 31 75 10 2 77 54 12 40 68 32 45 74 43 76 62 28 73 53 58 71 17 49 8 3 11 15 38 65 13 22 9 67 51 16 55 5 20 44 6 42 > 36 1 -0.84 10 -0.14 13 -0.15 14 -0.15 15 0.72 17 -0.15 18 -0.15 2 -0.62 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 0.46 25 -0.15 26 0.16 27 0.16 28 -0.15 3 -0.62 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.27 5 -0.23 6 0.57 7 -0.42 8 0.51 9 0.37 > 7 > 8 1 19 hydrophobe 1 3 acceptor 3 4 5 24 cation 4 1 2 3 15 cation 5 4 5 6 7 24 rings 6 10 12 13 14 17 18 rings 6 16 20 21 22 23 25 rings 6 2 3 15 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00EEEC2E00000001 > 83.8744 > 40.597 > 10366900 7 15792276151313981487 10906281 52 17750250226604448842 11513181 2 17553766158048094653 12166972 35 18337943592815922923 12422481 6 18191302681082433000 12633257 1 17967257494107792862 12788726 201 18129926954558248511 13583140 156 16515683359925706667 14294032 229 17917157109423699961 14790565 3 17246416748280288420 14910302 57 16558485157499127151 14950920 106 16950867854660266537 15081414 286 17676214580867278652 15238133 3 17531546295208109094 1601671 61 18334863797097460026 16993438 75 17242996969973643621 17349148 13 18412543240605301450 17809404 112 16558763290490225077 17980427 23 18412263934908432284 21033648 144 17968656145902192862 21033648 29 15936681657482346063 21033650 10 17773620315259875642 21304253 335 18409735067097548968 21864079 5 18338534013686306469 22393880 68 17417801838104158227 235170 7 15051734149073375809 23557571 272 17131838685125345803 3388396 114 18052253192047798893 3459 110 17169294682823586577 392239 28 17533247274167086713 4169191 19 17968943140761789596 46194498 28 16343133765851835704 474 4 18261681389389207451 508706 21 16950551156566817589 57724786 102 17386023779240295484 5895379 119 18131084726857764220 6086070 43 16733527429530502546 6328613 192 18335430110274440476 6700243 42 17058673951998775117 > 541.36 12.95 2.98 2.35 2.41 0.8 -1.23 0.48 -0.5 -4.3 -0.81 -0.83 0.43 -4.61 > 1180.869 > 289.1 > 2 5 10 $$$$