51753227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 9 16 27 11 6 8 11 9 13 32 7 9 28 10 12 16 29 30 14 20 18 19 31 15 33 34 17 35 21 36 37 22 19 23 24 38 39 40 41 42 43 25 44 45 26 46 47 48 49 50 51 52 53 54 55 27 56 57 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 4 9 7 28 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.7958 3.1093 0.2062 1.2675 -0.7395 0.2355 -1.1008 2.4113 0.1574 -1.4352 1.1654 -2.0059 -1.033 -2.6751 -2.1961 3.4769 -3.5801 2.3228 -3.2456 -0.4824 -3.501 4.7993 -4.9053 2.1235 -4.6546 5.275 4.2091 0.5481 2.0928 2.8417 -1.7971 -1.2154 -1.2606 -0.1372 -2.9393 -1.9484 -2.3353 2.413 3.2487 -3.9423 0.3533 -0.1204 -0.9698 -3.399 -3.7442 5.3532 -4.8252 -5.2706 -5.6596 1.2127 2.9716 2.0377 -4.8162 -5.5786 -4.4595 6.2698 4.0767 1.6407 1.0095 -0.8035 -0.8438 2.1094 -0.1003 -0.8041 -1.2534 1.3013 -1.7713 -1.1411 -0.4736 3.4711 -2.4078 3.5602 -0.1965 -2.0774 -1.9229 -1.1103 -2.1417 3.0124 -0.179 -2.7582 -2.2156 3.1692 1.1212 1.8057 0.0635 -1.459 -2.1884 0.2748 1.7425 4.0262 3.9137 -3.1648 3.0086 4.6098 -2.8842 -1.3546 -0.8438 -2.7182 -1.2669 -2.7792 1.9563 3.5496 -0.9994 -3.6806 -3.0066 -2.1142 -2.8003 -2.7845 -1.2881 4.222 2.7792 2.6189 1.511 2.8112 -0.9907 1.2317 -2.184 -0.1222 0.6882 0.5968 0.5515 0.6835 0.0037 1.4993 -1.4852 -0.457 0.3032 1.4387 -0.6792 0.7247 0.4301 -2.0906 -0.5178 2.588 -0.0967 0.3465 0.3645 -3.5692 -1.0751 0.6404 1.1769 1.6343 1.7096 0.3187 -1.2149 1.5073 1.2193 -0.1458 2.1733 -1.5946 -0.9645 -1.5753 -1.966 -1.3083 2.1835 3.1348 3.3355 0.166 0.8277 -0.087 -0.2194 1.3668 -0.1004 -3.7359 -3.9626 -4.145 -1.3272 -0.6367 -2.0011 0.4808 1.5487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.5304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1093.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.9 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 0 0 0 0 1 2