5280383 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 4 5 11 44 11 5 6 24 8 25 7 26 27 9 28 29 10 30 11 31 32 12 33 17 34 14 15 35 36 16 37 38 18 39 40 19 41 42 20 43 21 45 46 47 48 23 49 22 50 23 51 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 4 1 6 5 24 2 1 5 1 8 4 25 2 1 8 5 30 10 33 12 2 1 12 10 34 17 43 20 2 1 18 15 45 21 22 50 1 1 20 17 49 23 22 53 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -4.0256 -1.6972 -2.5681 -3.608 -2.9047 -4.5793 -3.9308 -1.5207 -3.0994 -0.4179 -2.4506 0.9202 2.5138 0.994 2.9621 0.4916 2.0178 4.4403 -1.0141 3.357 5.1395 4.5247 4.4555 -3.169 -3.0893 -5.2806 -5.183 -3.2925 -4.7174 -1.416 -2.2893 -3.7321 -0.5228 1.0149 3.0013 2.8358 0.6894 0.5022 2.4204 2.6336 0.7804 0.985 1.8851 -1.2694 4.9952 -1.5333 -1.3472 -1.3058 3.4703 6.2143 3.5717 5.1605 5.4154 -2.6848 3.5601 2.9865 -1.3176 -2.4137 -0.4296 0.7459 -2.752 1.646 -2.1191 2.7789 -2.4903 1.2135 1.3097 1.7944 0.7551 -1.8525 1.7853 0.8722 -2.2244 0.8371 -0.4148 -1.5859 -0.8835 -2.4993 -0.0369 -0.9987 0.3547 1.3373 -3.5921 1.0702 2.0718 -1.2803 -3.3263 1.7682 0.1732 2.3602 0.7729 1.2931 2.8412 -0.2987 1.2911 -1.0255 4.2952 2.6381 0.253 1.9079 0.5285 -3.0597 0.9593 -0.1851 -0.7289 -1.9509 -0.4374 0.1236 2.1411 -0.3326 0.4141 0.3477 1.0942 0.0339 0.1788 0.4639 0.9415 0.0605 -1.3602 -1.5242 -0.0139 -2.8591 0.4949 0.2699 -3.0382 0.091 0.9128 1.4715 0.5259 -1.2183 1.4802 -0.3985 1.0661 1.8967 1.5789 -0.6494 -0.2763 -0.6068 1.1478 -0.6288 -2.1717 -1.4585 -1.4385 -0.7044 0.7952 0.0429 -2.9494 -3.6787 1.1827 0.6124 -0.1167 -2.3048 -2.9208 -4.0355 -0.5947 1.0191 1.9529 2.3114 0.1628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050927F00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.3392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18339933700973850454 10708813 3 18336271128366721640 11513181 2 18201443562519925702 12104220 1 18338505431238660000 12166972 35 17825661424979689631 12422481 6 18114167636715571826 12467345 10 18411418405960721962 12788726 201 18124331650756723348 13583140 156 18271791390228008376 14251764 3 16917069983792108866 14251764 38 18413110533060342008 144659 39 17489022652332699777 15256400 18 18410856534213065746 17818456 19 18410858797650488930 20765182 5 18408885148355593208 21673915 165 18409164420246176640 338550 245 18335145271425688040 3493558 16 18057326085184029946 445580 44 17168413866392916334 469060 322 17095521751566940382 7064713 232 18265620892074714665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 10.27 4.23 2.01 4.07 0.27 -1.69 -0.31 4.45 -2.28 0.97 -0.3 1.62 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 875.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 103 123 83 62 88 110 42 45 116 47 106 154 33 149 159 130 104 117 152 82 2 85 60 34 111 15 31 163 115 68 89 138 108 144 48 169 1 131 19 58 26 127 96 22 69 55 9 124 16 70 86 118 166 32 102 24 76 126 95 121 63 84 36 153 133 74 105 61 21 20 168 146 54 37 100 97 94 73 56 109 39 129 143 99 136 107 120 46 11 93 65 122 140 79 14 38 77 80 87 139 50 150 148 91 13 59 101 57 28 49 66 90 44 132 165 128 6 64 23 156 160 145 135 12 81 142 161 78 125 25 51 7 8 141 157 18 137 30 67 134 53 151 43 27 41 164 71 119 162 158 113 75 3 155 5 167 114 17 72 35 40 170 52 112 147 98 92 29 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.15 11 0.66 12 -0.15 15 0.14 17 -0.15 18 -0.29 2 -0.65 20 -0.15 21 -0.29 22 0.28 23 -0.29 24 0.1 25 0.1 3 -0.57 30 0.15 33 0.15 34 0.15 4 -0.05 43 0.15 44 0.5 45 0.15 49 0.15 5 0.09 50 0.15 53 0.15 6 0.09 8 -0.19 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 5 13 14 15 16 18 hydrophobe 23 2 2 0 4 4 0 0 1 1