164793 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 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 2 3 4 5 11 12 24 14 27 14 10 22 23 13 25 26 11 14 15 16 17 13 18 19 20 21 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 10 8 11 14 15 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 -1.257 0.2616 -2.0193 -1.8578 -1.371 2.2279 2.3459 3.2876 -2.7155 2.4473 1.0672 -1.9854 -2.7724 2.3409 2.935 1.1481 0.5743 -0.9438 -2.4184 -3.8132 -2.3694 3.3915 2.8247 -2.7321 -1.7491 -3.2078 2.1529 -1.6671 -1.1614 -0.3945 -1.7684 -2.9375 0.5553 2.0004 -0.1121 3.1715 -0.413 -0.8676 0.8622 1.877 0.8553 -1.1843 -1.7691 -0.0876 1.1823 0.7552 1.5487 1.9357 -0.9504 0.5734 -2.193 3.4901 3.8572 1.3622 -0.1002 -0.3475 0.5479 -1.5997 0.6927 -1.8315 -0.0819 1.4718 0.0664 0.314 0.7809 -0.1067 0.7048 -0.5111 -0.2925 1.3985 1.3725 -0.2148 -1.1073 0.8019 1.7224 2.0429 2.0683 -1.7321 0.0083 0.6373 -2.3843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000283B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -8.8015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100427 49 17693372656817577763 12932764 1 17345485958076873350 13618510 140 18194408792440688313 14251711 518 18336551623990934700 15775835 57 18261404333728427484 17357990 137 18114754754281019980 20539926 19 18337681793105981560 21524375 3 18269556035927553603 22802520 49 18056505991195773550 23557571 272 17560232656165467794 305870 269 18120932806901277667 6992083 37 18041823035698796690 81228 2 18199470033721042163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 246.79 5.09 3.01 1.23 0.92 0.19 -0.34 3.14 0.7 -2.88 0.06 0.57 -0.2 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 453.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 104 60 103 70 17 41 11 3 137 123 66 133 53 77 10 27 64 128 121 92 136 8 139 16 91 48 68 40 94 29 37 106 83 43 25 116 115 61 71 22 26 81 86 102 51 20 134 138 107 57 90 55 6 21 18 122 88 35 59 95 108 39 28 9 42 89 114 58 75 79 96 52 127 38 110 109 45 111 44 82 99 69 12 117 84 135 7 93 2 126 118 67 33 24 62 72 34 140 124 78 130 101 132 50 13 36 65 4 100 47 14 119 85 63 131 23 97 46 15 120 80 98 105 87 74 30 56 76 113 49 19 129 54 5 125 32 73 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.51 10 0.33 11 0.28 12 0.28 13 0.27 14 0.66 2 -0.55 22 0.36 23 0.36 24 0.5 25 0.36 26 0.36 27 0.5 3 -0.55 4 -0.77 5 -0.7 6 -0.65 7 -0.57 8 -0.99 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 6 7 14 anion 14 1 1 0 0 0 0 0 1 1