18546352 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 9 8 8 7 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 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 15 30 15 6 8 21 6 7 9 10 15 19 20 13 14 11 22 12 23 12 24 25 16 17 26 18 27 18 28 29 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 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 2.0558 -3.0517 -2.8784 0.3488 -1.9584 -0.6933 -2.2511 1.7469 -2.9762 -0.4458 -2.7287 -1.4636 2.578 2.3012 -2.7517 3.9635 3.6868 4.5179 -1.3721 -3.0261 0.0382 -3.9679 0.5217 -3.5216 -1.2729 1.6791 4.6104 4.1187 5.5966 -3.3753 -2.1517 -3.1071 -1.7712 -0.2357 0.426 0.7147 -0.8929 -0.11 1.3766 1.954 2.616 2.9046 -1.0871 0.9943 -1.9363 -0.96 1.1214 0.1443 -1.2876 -0.7599 -1.1956 1.1653 2.1995 3.3555 3.8675 1.759 -1.7209 1.9784 0.2425 -3.7839 1.0745 -0.7218 1.1056 0.0008 -0.4393 0.0721 -1.0775 -0.0984 -0.3604 0.6624 0.23 0.7415 0.4493 -0.7458 -0.0999 0.3497 -0.8453 -0.2976 -1.5991 -1.8435 0.1189 -0.7519 1.0916 0.2933 1.2064 -1.2027 0.7762 -1.354 -0.3762 -0.0896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011AFEB000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.7242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261386728852237970 10616163 171 18412263913223093086 114674 6 17036123152991584459 12173636 292 18125152736866392885 12500047 106 18267576914665611144 12553582 1 18196648708243408903 12788726 201 18411411800707455939 13538477 17 18410854317957251828 14178342 30 18264474110427399386 14787075 74 17906173211078524068 15279307 12 18263364685556122562 15375462 189 18265622159179945779 15442244 35 18120370956860378050 15669948 3 18271800181619121484 16752209 62 18272639139203676287 17492 89 18410013226149140518 19050596 39 18408882910999398376 19591789 44 16463619607233656220 200 152 18261671579367521910 20645476 183 18264768753599947829 21524375 3 17696747771063213053 23493267 7 18201445714113060020 23557571 272 18060701667585614748 23559900 14 18129657492561879258 23598288 3 18343301470165631031 23728640 28 18269547239771591803 2748010 2 18057303188750226153 3312278 4 18409728465020508940 3421961 26 17763464320055372683 474 4 17967824838345943396 5104073 3 18409726245292680976 6992083 37 18115594725145872124 7097593 13 18046620114810362114 74978 22 18265055734666378356 7832392 63 18264491685438907380 9709674 26 18200877253759023630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 346.44 7.47 3.12 0.96 6.13 0.45 -0.01 1.26 0.64 -3.72 -0.44 -0.04 0.12 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.219 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 28 97 79 57 96 93 74 95 60 77 38 94 87 78 101 71 47 75 102 81 25 9 12 45 14 40 88 76 65 29 42 73 26 53 72 69 91 86 82 49 46 90 54 43 104 22 83 24 11 44 13 67 89 105 66 85 52 7 35 51 63 8 17 56 23 48 55 100 21 62 36 98 10 3 31 37 41 30 39 15 61 84 103 58 2 34 80 70 68 92 18 16 59 6 64 107 27 5 4 106 32 33 99 20 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.19 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 2 -0.65 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 -0.6 5 -0.14 6 0.1 7 0.2 8 0.1 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 15 anion 6 5 6 9 10 11 12 rings 6 8 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 1