1198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 10 10 9 18 11 19 12 20 11 13 21 12 13 9 10 11 14 12 15 13 16 17 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 8 9 10 11 14 3 1 9 1 8 12 15 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 -0.4835 -1.7239 -1.8115 -0.6552 3.6031 -2.8194 2.5259 0.1613 -0.4193 1.5927 -0.7614 -1.8086 2.5998 0.1691 0.2155 1.9066 1.6323 -1.066 -2.3228 -2.7105 4.2512 -0.3308 1.5056 -1.7198 2.5 -0.2521 -1.0646 -1.1582 0.3687 -0.7514 0.8049 1.5731 -1.1721 -0.3033 0.033 -1.6431 1.6449 1.1477 0.445 2.2819 -2.001 -0.9772 1.8666 -1.2501 -1.1728 0.4953 0.7055 0.7516 -1.0785 -0.3733 0.5122 -0.0256 -0.2952 0.0696 -0.2055 -1.4196 0.4856 -0.6562 1.0157 1.924 -1.2212 -1.4464 0.5776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.7746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 17822008752619895527 10702982 57 17533206471254853181 12138202 97 18265321824985806604 12716758 59 18195242213769485876 13024252 1 17095533876259285497 14713566 1 18191569874828991904 16945 1 18189621535876806037 19837323 101 18055068766073306345 20871998 184 18342181029151593828 21296965 67 18335703904978940955 369184 2 16343705400329479378 6333449 129 18340201886741628460 81228 2 18335991882383364984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.45 4 1.96 1.19 2.83 1 0.15 -1.7 -0.03 -1.11 -0.24 -0.25 -0.19 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 448.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 133.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 78 89 115 120 119 134 5 111 96 139 79 109 137 72 12 83 47 66 94 121 36 122 103 126 59 82 135 107 127 141 3 62 116 117 102 108 63 34 50 53 124 75 80 55 98 18 114 90 130 77 132 95 21 69 2 140 44 67 33 92 100 27 136 54 68 91 40 57 110 41 87 133 84 15 97 138 9 118 51 99 112 46 70 131 73 24 13 129 113 105 71 32 45 14 43 93 4 76 56 123 10 86 128 101 49 29 81 106 125 30 88 74 60 64 11 26 85 8 52 22 104 48 25 23 38 19 37 39 42 65 31 58 6 17 20 16 61 28 35 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.06 11 0.66 12 0.66 13 0.66 18 0.4 19 0.5 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.65 6 -0.57 7 -0.57 8 0.06 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 2 4 11 anion 3 3 6 12 anion 3 5 7 13 anion 13 2 0 2 0 0 0 0 1 1