440996 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 15 8 8 8 8 8 8 8 8 8 7 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 2 3 3 4 4 5 5 6 7 8 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 6 8 9 10 15 16 12 28 14 29 16 30 17 18 34 35 13 18 27 13 14 20 16 21 15 22 17 23 24 25 26 19 31 32 33 1 1 1 2 1 1 1 1 1 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 12 3 14 13 20 2 1 13 11 16 12 21 2 1 14 4 12 15 22 1 1 15 2 14 17 23 1 1 16 2 5 13 24 3 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 4.5768 0.3222 -2.3806 0.3239 -1.3815 3.004 -4.5635 4.591 5.1414 5.3012 -3.2985 -1.5438 -1.9934 -0.0894 0.8095 -0.9764 2.2475 -4.4562 -5.6342 -1.6704 -2.144 -0.0326 0.8252 -0.9442 2.2781 2.688 -3.3249 -2.2775 1.1645 -0.995 -6.4743 -5.9284 -5.3765 5.4438 6.1072 -0.5639 -0.7902 2.2768 2.8547 -2.3787 -0.4702 -0.7264 -0.4912 0.8854 -1.7352 -0.3153 1.363 -0.0622 1.5958 0.474 -1.0956 0.6067 -0.623 -0.8046 1.5853 -0.1711 1.6544 0.4701 -1.136 0.5585 1.5513 -0.2502 2.1036 3.0923 -3.0393 -1.2286 0.1645 -1.4855 -0.6002 1.0516 -0.0026 0.1086 0.4779 -0.3426 0.0769 -0.3773 1.3289 1.6129 -0.445 -0.5986 -0.5811 -0.2335 0.0915 0.182 -0.3461 -0.3977 0.1454 0.1097 -0.8095 -1.3003 1.1729 1.2765 -1.4444 -1.4942 1.239 -0.1853 -1.5948 1.4292 0.083 -0.5226 -0.2524 -1.2218 -1.6258 2.0854 -0.4026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BAA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.3235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18336831982660880772 11680986 33 18194119857100211089 12032990 46 18410294704934813741 12236239 1 17821447946182157094 13140716 1 18196376042328628787 13533116 47 18413387627460969794 13551218 46 18272091556654146774 13690532 89 18410011052631106717 13862211 1 18410851075251863503 14115302 16 17967820499695420247 15099037 51 18408601491815136087 15196674 1 18411702045843789540 15209294 21 17632028450798818601 16945 1 18339650035421478493 18222031 100 18412258454219082132 19141452 34 17988922309881861783 200 152 18412259545662871941 20510252 161 18200877279423403680 21029758 11 18342173388531835729 21029758 27 18260834816812117813 21236236 1 18340771442787624953 21267235 1 18410301293952832966 22079108 93 14979947099299232622 22182313 1 18128828434539501293 2297311 6 18270691878963287580 23175994 123 18333450962999367261 23402539 116 18343860009493555271 23536379 177 15791724196413287327 23557571 272 18130235869663509180 23559900 14 18268709579668177896 2748010 2 18196656194529031525 3004659 81 18113617876844093598 3009799 131 18335972126156113797 3286 77 17131548448895224081 43471831 8 18263360287504778450 4463277 17 18410576193171096101 5104073 3 18341891832419881944 5374978 207 18411131455507383232 59755656 215 18338235951482998295 9709674 26 18270688563175260286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 337.06 11.47 2.1 0.88 4.34 0.95 0.23 -5.15 -0.02 -0.17 -0.09 0.02 -0.13 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 658.051 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 47 23 25 61 63 45 21 54 29 56 11 6 66 50 64 49 39 53 37 28 60 65 16 9 62 2 22 27 57 40 59 34 67 17 15 32 13 52 46 58 18 42 24 12 48 5 41 14 10 4 43 44 30 19 55 51 35 20 26 8 38 3 7 33 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 1.51 10 -0.7 11 -0.73 12 0.28 13 0.3 14 0.28 15 0.28 16 0.56 17 0.28 18 0.57 19 0.06 2 -0.56 27 0.37 28 0.4 29 0.4 3 -0.68 30 0.4 34 0.5 35 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 12 13 14 15 16 rings 19 5 4 1 0 0 0 0 1 2