51753227 -OEChem-04262406213D 57 58 0 1 0 0 0 0 0999 V2000 0.7958 1.6407 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.0095 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.8035 -2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -0.8438 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 2.1094 0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.1003 0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1008 -0.8041 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -1.2534 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 1.3013 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -1.7713 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -1.1411 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -0.4736 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 3.4711 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -2.4078 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 3.5602 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 -0.1965 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -2.0774 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -1.9229 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -1.1103 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -2.1417 2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.0124 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -0.1790 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -2.7582 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -2.2156 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 3.1692 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 1.1212 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 1.8057 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.0635 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -1.4590 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.1884 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 0.2748 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.7425 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 4.0262 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.9137 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -3.1648 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 3.0086 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 4.6098 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -2.8842 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -1.3546 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -0.8438 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.7182 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -1.2669 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -2.7792 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.9563 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 3.5496 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -0.9994 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 -3.6806 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -3.0066 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -2.1142 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -2.8003 -3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -2.7845 -3.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -1.2881 -4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 4.2220 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 2.7792 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 2.6189 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 1.5110 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 2.8112 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 51753227 > 1 > 1 86 49 59 29 84 121 120 57 48 15 123 95 72 54 55 12 58 35 126 102 44 32 76 130 20 114 99 92 26 89 79 3 5 60 36 37 77 118 112 98 111 117 82 106 4 41 81 90 30 47 10 122 28 116 19 75 128 8 107 119 69 64 103 83 113 27 91 105 67 56 52 42 51 124 34 87 31 74 100 17 88 115 25 7 65 40 108 63 127 78 96 97 94 70 6 50 2 129 68 71 21 13 11 18 16 125 73 45 43 80 131 9 104 66 62 46 109 14 33 53 101 85 22 93 39 61 110 38 24 23 > 30 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 0.3 14 -0.15 16 -0.04 17 -0.14 18 0.06 19 -0.15 2 -0.28 20 0.14 22 -0.15 23 0.14 26 -0.15 27 -0.01 3 -0.57 31 0.15 32 0.37 35 0.15 4 -0.66 40 0.15 46 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 -0.14 8 0.48 9 0.57 > 11 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 5 donor 5 2 16 22 26 27 rings 6 7 10 12 14 17 19 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B10B00000001 > 54.5304 > 40.6 > 108634 29 18339358566024306237 10906281 52 18265915720189144929 1100329 8 17758098320521394178 11578080 2 17487366805016923736 12160290 23 18044968721291289033 12293681 25 17843692058033033999 12293681 4 18261676003748320059 12422481 6 18271258195886583585 12788726 201 18115605866401580029 13134695 92 17976254956793019157 13149001 5 17696493788044998780 14787075 74 17897999381397176010 14790565 3 18049433747976376465 14840074 17 17985552401384709996 15775530 1 18057062219609662078 17980427 23 17844266218293742097 18915476 22 17560804264735898422 20600515 1 17896326985335122231 20642791 13 18409162234187048073 20775438 99 18127678336939913733 22182313 1 18130518447982441933 2260408 40 17484279518601904867 229495 10 17274823506412248902 23419403 2 17827893416040157125 23557571 272 18410862048666048805 23558518 356 18188492367810925522 23559900 14 18196928873518728058 3052486 1 18041283166873172161 3493558 16 17025716159248586653 6669772 16 18123745348970804367 81228 2 18264512627330015473 > 528.08 8.73 4.35 2.24 3.08 3.49 -1.67 1.56 1.12 -5.83 -0.27 1.52 -2.09 3.13 > 1093.905 > 302.9 > 2 5 10 $$$$