1982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 6 6 7 8 8 8 9 9 9 10 10 10 2 9 3 4 6 10 7 7 11 8 12 13 14 15 16 17 18 19 20 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 6 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 -2.2041 -0.607 -0.6617 -0.6876 2.2773 0.8725 2.1032 3.246 -3.6985 -0.6399 0.8407 3.1511 4.1924 3.2454 -4.5798 -3.7474 -3.6944 -1.6063 0.1554 -0.4561 0.735 0.2663 -1.311 1.1333 -0.1844 0.477 0.221 0.4783 0.4846 -2.3001 0.8003 1.4722 0.4275 -0.2779 0.698 -0.5506 1.1517 -2.3318 -2.1 -3.2715 1.0825 -0.2061 -0.6 -1.4375 -1.0788 0.6445 0.0671 1.0101 0.104 0.4144 1.6076 1.4565 0.4646 1.7997 0.7137 -0.2426 -0.7615 0.9232 1.1363 -0.0515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000007BE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.6512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18114191808838973481 12932764 1 18040701594326638440 14325111 11 17418097581241606057 14993402 34 18187093879209361293 15775835 57 18334850615157098130 20653085 51 15769231469721599457 23235685 24 18130780157662262776 5084963 1 17560809783858888681 528862 383 18116143372773821307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 190.91 4.92 1.56 1.18 0.07 1.31 -0.16 -1.69 1.05 0.53 0.19 -0.13 -0.24 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 321.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 130.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 113 71 92 30 124 69 37 28 123 100 45 82 25 103 66 6 91 84 48 40 57 108 111 99 105 58 75 110 97 35 128 24 38 46 109 80 118 21 60 115 62 53 112 76 120 54 34 26 93 49 43 42 67 90 15 55 126 106 122 12 104 61 18 81 77 117 47 98 101 107 59 88 116 39 27 13 51 44 85 29 52 64 8 121 94 119 16 68 102 87 63 19 5 50 83 32 9 7 127 89 17 72 14 96 86 125 74 78 79 20 36 31 1 4 33 10 95 2 73 65 22 41 56 23 11 114 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.48 10 0.28 11 0.37 2 1.48 3 -0.55 4 -0.7 5 -0.57 6 -0.69 7 0.57 8 0.06 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 5 acceptor 1 6 donor 10 1 0 1 0 0 0 0 1 3