185109 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 8 11 11 18 36 18 6 7 8 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 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 0.7408 -0.2417 -2.017 -0.9779 3.1168 4.5077 2.8998 2.0322 5.662 2.9905 -0.3129 -1.5995 -2.2298 -2.1288 -3.4375 -3.3366 -3.9909 -1.6771 3.0192 4.5815 4.6296 3.6263 1.9168 2.1595 2.1171 5.5485 5.7362 6.6087 2.2307 3.9751 2.8269 -1.6247 -3.9792 -3.7678 -4.9329 -1.6411 -0.6626 -0.8613 2.7775 1.9146 -0.5653 -0.6157 0.6561 -0.6826 -0.6061 2.0106 -0.76 -0.7259 0.4774 -1.93 0.4779 -1.9295 -0.7257 1.7507 -1.4483 -1.5343 0.2168 0.6299 0.5781 -1.6281 0.1395 -1.4011 0.3522 -0.7675 2.1166 2.1695 2.8102 -2.8711 1.397 -2.8667 -0.726 3.6307 -0.114 -2.1863 0.398 -1.4301 0.3765 -0.2852 1.2977 -0.7066 0.7066 0.6086 -0.9713 -0.231 0.0159 0.1925 0.7139 0.8905 1.1511 -0.4268 1.0241 -0.8813 -0.9879 2.1182 1.7786 -1.2485 -1.4272 1.4503 1.2287 0.1808 -0.1711 0.1602 1.3387 -0.0071 0.9216 1.2303 1.6919 0.0928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002D31500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.7961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409445899338844386 12251169 10 18412548712367015791 12403814 3 18201714098013718959 12633257 1 18342468018818905137 13083527 12 17622166085165105471 13296909 8 18041278781526752055 13583140 156 18337659837475595190 13675066 3 18202557372557442386 14341114 176 18335706048578929088 15209289 33 17894632552318132250 15309172 13 17275107240663206367 15653759 3 18410572877466672354 18219364 16 17632292354663407106 19049666 15 18054516811204618422 200 152 13912322382702668870 20681677 274 18188770673107026906 21033648 29 17345456133981804002 21650355 55 18335145331971955091 21652331 79 18340487875982363264 2297311 6 18337689550164928542 23402539 116 18412541020761337271 23559900 14 18264500502674665054 27216 239 18131345285053261857 2748010 2 17685805440376093607 43471831 8 17112142291976915949 6786 2 16377728507619203981 7097593 13 18043243540213101402 81228 2 18189919542794250319 84936 182 16965746158308150429 90316 7 18186807959052645701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 8.99 2.23 1.31 9.85 1.31 -0.39 -2.12 3.74 -1.39 0.07 -0.13 -0.06 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 709.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 108 106 63 68 42 112 105 97 44 52 55 73 60 58 18 69 114 77 104 36 84 11 70 62 57 91 99 90 4 22 94 59 83 67 71 116 51 9 98 109 19 8 28 39 110 48 118 54 6 61 65 111 76 31 38 34 26 80 117 43 7 3 29 21 103 101 93 12 45 32 25 27 115 24 64 10 107 47 37 49 46 16 100 88 15 30 17 35 13 86 2 82 96 5 75 81 33 74 40 20 53 102 89 79 23 41 87 85 78 113 92 50 14 56 95 66 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 11 0.63 12 0.09 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.57 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.57 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 18 anion 6 12 13 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 1