8094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.9215 -2.9268 0.9948 2.2238 -0.3011 3.5478 -1.5496 4.772 -2.8394 1.0246 1.0146 2.1723 2.2061 -0.3139 -0.3266 3.5786 3.5998 -1.5536 -1.5385 5.6871 4.7947 4.7736 -4.7615 0.6976 -1.3416 0.6032 -0.3077 -0.2147 0.4594 0.6679 -0.4425 -0.1217 1.2072 1.2974 -0.9316 -0.9903 -0.8431 -0.8985 1.1268 1.0961 1.2836 1.3278 0.1578 -1.0976 -1.0692 0.1918 0.0641 -0.0131 -0.052 0.0045 -0.0151 0.0074 -0.0305 0.0362 -0.0015 -0.9666 0.7968 0.9055 -0.8542 0.8844 -0.8728 0.8768 -0.8839 -0.9369 0.8444 0.0374 -0.8404 0.9335 0.0937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.5022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18407760330780457064 12932764 1 17240749709797451117 14325111 11 18410856581272881612 17834076 25 17775286045537980097 190213 19 17632861927714848624 20279233 1 17775573034909781751 20645477 70 18130225930793084566 20719005 15 18410855464428423330 20828058 44 18341893000260673434 21293036 1 12757151277220814284 22485316 2 18410007732795577066 23402539 116 18411129230018056724 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 8.72 0.95 0.6 3.79 0.13 0 0.74 -0.17 -0.44 0 0.08 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 310.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 69 18 28 5 67 4 68 40 60 21 65 23 19 11 7 64 15 36 66 54 44 52 24 35 8 32 38 49 57 3 56 13 12 27 46 43 14 22 37 9 34 48 31 16 50 33 51 42 26 58 20 30 55 45 25 53 61 63 29 2 17 59 62 39 41 6 10 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 23 0.5 7 0.06 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 5 3 4 5 6 7 hydrophobe 9 0 0 0 0 0 0 0 1 1