14536600 -OEChem-04252409493D 62 64 0 1 0 0 0 0 0999 V2000 -3.6318 2.0115 0.9172 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 3.4000 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -0.2919 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -2.7901 1.1870 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0805 1.1024 0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.5204 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0702 -1.4680 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.9005 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -0.3789 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -1.6443 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 2.0233 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 0.6170 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 1.0338 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -2.6846 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 2.2133 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -1.4383 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -3.4891 2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 3.2059 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -0.4408 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 0.8275 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 3.2993 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 0.5296 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 1.0269 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 2.2994 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -4.0577 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -1.5176 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 -0.5344 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -0.5524 -3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.6820 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -2.3876 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.9749 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -1.0154 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.5412 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -2.6332 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.9182 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 0.3945 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -2.1935 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -2.0838 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -2.2527 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -4.5480 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -3.0418 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -3.4880 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 4.0688 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -0.4107 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 1.6996 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 0.8128 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 4.2248 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 1.2922 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 1.9576 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.2218 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.9598 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -4.7177 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -4.5450 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -2.3517 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.2346 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 -0.5929 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -1.4487 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 0.3165 -3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -0.6047 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -1.7474 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -1.6907 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -2.5920 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 25 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 14536600 > 1 > 16 80 25 108 27 34 72 84 87 5 23 90 36 76 47 78 43 9 68 64 45 4 86 26 38 71 37 46 100 82 54 50 7 39 55 106 77 98 24 44 93 83 59 104 53 62 49 58 13 61 107 102 15 91 8 92 35 17 28 103 79 30 33 74 11 56 65 99 89 85 81 52 57 67 6 66 40 22 105 32 48 51 41 42 19 95 69 14 1 96 31 12 29 75 94 10 88 97 21 18 101 73 20 3 2 63 60 70 > 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 15 0.09 16 -0.15 17 0.27 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.3 24 0.54 26 -0.15 27 -0.15 3 -0.57 36 0.15 39 0.15 4 -0.81 43 0.15 47 0.15 48 0.15 5 -0.73 54 0.15 55 0.37 56 0.15 6 0.37 7 0.27 8 0.1 9 0.1 > 9.4 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 19 28 29 hydrophobe 6 1 3 8 9 11 12 rings 6 8 11 13 15 18 21 rings 6 9 12 16 22 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00DDCF9800000010 > 111.1767 > 40.625 > 10190108 129 18189919641953129843 10675989 125 18337105765336145292 10693767 8 17988064708366450103 10816530 90 18125722280148261277 10906281 52 18124596637876438712 11135609 187 18260541255824004680 11578080 2 17606104097120320621 12107698 1 18273215271049844238 12788726 201 18197497325087619035 1361 2 17988644142267073342 14040221 126 17912066554644275495 14114211 68 17895492353046840070 14790565 3 17050510855525848769 14931854 50 18336837407595109166 15420108 30 17482572792834469633 17909252 39 17704080590191337612 19319366 153 18187075131393271523 19930381 70 18059020484205155734 21279426 13 18343862217307770749 21421861 104 18340207367811034097 21857420 4 15330612289688117014 22393880 68 18341039770990872597 23559900 14 17847056688579399933 3004659 81 18339639053164398084 3886686 26 12097164925907806836 404807 14 16410734811771942798 437795 51 18187937192096859411 437795 70 18058468555195467772 474144 1 18044940065464720834 563151 248 17486525666148210945 59755656 215 18272371949657470493 6138700 20 18342455950066369396 9709674 26 18199755902407332252 9981440 41 16402786880481093313 > 579.84 11.34 4.54 2.09 0.85 0.55 -0.68 1.2 -8.02 -2.29 3.48 -2.01 1.91 -1.85 > 1199.092 > 334 > 2 5 10 $$$$