1775 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 5 9 20 8 9 21 6 7 8 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 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 -0.1232 0.0896 0.0499 -0.0002 0.0036 -1.2795 1.278 -0.0452 0.0516 -1.5007 1.4961 -2.2256 2.2297 -2.6679 2.6566 -3.3928 3.3903 -3.6139 3.6036 0.0939 -0.0176 -0.7746 0.7709 -2.0944 2.1196 -2.8395 2.8232 -4.1297 4.1295 -4.5224 4.5076 1.0446 3.8139 1.487 2.7126 0.4648 -0.3745 -0.3787 1.4069 2.7937 -1.3398 -1.1878 -0.1727 -0.3436 -2.1033 -1.9559 -0.9363 -1.1116 -1.9015 -1.9177 1.2719 3.5143 -1.5167 -1.229 0.566 0.2728 -2.8559 -2.583 -0.7798 -1.0805 -2.4962 -2.5151 2.3893 -1.2441 -1.0508 0.7981 -0.0049 -0.03 -0.1087 1.2213 -0.5704 0.9524 -1.2273 -1.035 0.9143 0.9298 -1.322 -1.0575 0.8194 -0.075 -0.2989 -2.0427 1.4178 1.7409 -2.0357 -1.8191 1.799 1.6938 -2.1929 -1.8398 1.6145 -0.0929 -0.373 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000006EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17762338419467690861 11322862 65 17552373080656533967 11578080 2 15145685291853182948 11833330 49 18116427051163745628 12363563 72 18410012139021189822 12532896 13 17618781358207707268 12592029 89 17684090558107534624 12707595 3 18261400004427994227 12788726 201 18118119173804412880 13134695 92 17988349481825126801 13681431 1 18339087110683999060 14004458 79 18190465960775251012 14181834 199 17985819565255888999 14648413 74 18044366369418429821 14817 1 9942366394213898096 15490181 7 17329151269283172421 15852999 172 17334479520302004238 15906896 17 17391093442324210576 16945 1 17914629249642811697 17357779 13 18201424848961612606 1813 80 18340222833239323191 18186145 218 11963388518529280438 20361792 2 18413114969540486607 20600515 1 18411707598930775442 20645477 70 18049152565252347983 20671657 53 18335703866224242331 20711985 344 18192992617021004338 21285901 2 18127680544326217927 21296965 67 18413387639913257579 21304303 282 17251134395569699420 21452121 199 18267014145290467027 21524375 3 17113265438329693492 22112679 90 18051169992456957364 23419403 2 17629164239719203097 23526113 38 18261379100927328455 23557571 272 18338509738778855094 23559900 14 18189881051403358626 2748010 2 18340189856406214260 298252 57 16818833284137964137 3729539 64 17685242820877387228 458136 41 17472157527305887139 576247 118 18411140237992933799 7364860 26 18049161360806520325 81228 2 18196099845433948233 84936 31 17983572189174115925 9981440 41 16479885297498696626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 5.11 3.35 1.55 0 3.49 0.35 -5.66 -0.51 0.01 -0.7 0.05 0.29 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 4 -0.49 5 0.65 6 -0.14 7 -0.14 8 0.57 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 5 3 4 5 8 9 rings 6 6 10 12 14 16 18 rings 6 7 11 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 5