476 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 15 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 3 6 7 8 9 24 13 14 25 14 26 27 10 11 12 13 15 16 14 17 18 19 20 21 22 23 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 2 10 11 12 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 3.246 -2.815 1.8232 -1.7855 -3.2247 3.5041 2.8736 4.3606 -1.7895 -0.4985 -2.2941 -1.6211 0.7182 -2.4973 -0.2472 -0.682 -1.6031 -3.266 -2.584 -0.9226 -1.2629 0.9667 0.5318 -2.5173 -1.9252 4.3519 3.5964 -0.178 1.4154 0.2155 -2.3904 -1.4497 0.9909 -1.4596 -0.4003 1.1024 0.7946 -0.0711 2.3408 0.4418 -1.3524 1.6544 -0.0106 -0.2649 0.1678 2.6432 2.1665 3.1963 1.2608 -0.4632 2.1798 -3.2143 1.0015 -1.9519 0.1089 0.9139 0.767 -0.6224 0.8619 -0.9784 -0.8042 1.0889 -0.039 0.7462 -0.8952 -0.9291 -0.1007 -0.1179 1.3835 1.4705 -1.7243 -1.3456 -1.3575 -1.753 -0.345 -0.7808 -0.6849 1.4364 -0.1087 -1.4716 -1.2485 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -10.024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12500047 106 18267570317769865800 12932764 1 18041280967844732808 13024252 1 15864072044773829457 13296908 3 17489586745174468724 17834074 16 18343304747389376534 20279233 1 17703501130241159796 20281407 28 18201157757962218675 20645477 56 18337948970184250872 20871998 184 18412549808005487711 20871999 31 18114170982653182511 21061003 4 17489304230309407041 22169311 21 18200303317584934426 23402539 116 17749102280224514692 23557571 272 18341041922685098048 3248919 1 18342451513539271340 58051976 100 18188208693668462734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 250.88 6.86 2.11 1.07 7 0.23 -0.01 1.42 -0.59 -1.97 0.49 0.06 -0.09 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 467.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 29 94 12 57 33 117 32 129 16 123 9 91 56 120 15 80 55 3 10 36 27 96 84 2 68 20 119 75 90 114 118 103 116 45 35 67 85 130 53 93 126 30 113 22 105 99 46 71 50 74 39 26 38 7 41 106 121 98 89 52 13 54 72 88 31 111 42 124 101 8 108 77 51 19 66 92 110 5 86 127 104 6 23 95 81 69 87 107 128 63 102 4 43 79 125 40 122 70 14 48 25 62 64 83 49 17 59 82 115 65 78 109 47 61 28 112 24 60 18 21 58 44 11 37 97 34 73 100 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.51 11 0.06 13 0.28 14 0.66 2 -0.68 24 0.4 25 0.5 26 0.5 27 0.5 3 -0.55 4 -0.65 5 -0.57 6 -0.77 7 -0.77 8 -0.7 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 14 anion 4 1 6 7 8 anion 14 1 0 1 0 0 0 0 1 1