5011 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 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 4 5 8 6 7 25 8 10 6 17 18 7 19 20 21 22 23 24 9 12 26 11 13 12 14 27 15 28 16 29 16 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 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 -1.8658 -4.6423 0.3422 -2.3668 -2.6945 -3.8396 -4.156 -0.4836 -0.0512 1.6705 2.2089 1.318 2.5561 3.6008 3.94 4.4633 -2.2397 -1.8 -2.3655 -2.604 -3.9461 -4.2196 -4.7699 -4.273 -5.6149 -0.7342 1.6868 2.1713 4.0209 4.6057 5.5381 0.0964 -0.5175 -0.7357 -1.2249 0.8235 -1.1399 0.8343 0.3139 1.6 -0.5179 0.7616 1.8213 -1.5702 0.9529 -1.3803 -0.1173 -1.9337 -1.6076 1.8619 0.3423 -0.5748 -2.1494 1.2841 1.4592 -0.4709 2.4219 2.8246 -2.5694 1.9376 -2.2211 0.0344 -0.0499 0.2005 0.1335 -0.4518 0.9179 -0.8512 0.4706 -0.0815 -0.3342 0.0997 -0.1509 -0.3683 0.3155 -0.1786 0.288 0.0407 0.3765 -1.3097 1.0372 1.9003 -1.7857 -1.0421 1.2586 -0.4237 -0.1022 -0.5197 -0.5689 0.5113 -0.3714 0.4602 0.0186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000139300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272649065268625551 10616163 171 18272089460784154399 11132069 177 18412538791277223368 11471102 20 18261110790109509684 11578080 2 18128227095947816489 11806522 49 18410290349816753102 12032990 46 18335140843619977596 12107183 9 17693946189280162771 12236239 1 18343866623885544113 12251169 10 18343303651914025769 12670546 56 18059569213379259009 13167823 11 18342457053867787007 13583140 156 15338824344409554230 13675066 3 18333454244111905113 13760787 5 18040720268533023164 13862211 1 18334008368445733290 14144814 61 18411983563627527427 14251717 144 18335417989122155678 14252887 29 18272378538100339750 14289901 80 15841551877092741708 14576447 43 18268422602215914679 15196674 1 18410292505879773188 15375462 189 18334854991786872922 15442244 35 18411702045537873353 15536298 74 18342457066921377016 16945 1 18187649128487036596 17357779 13 17604132792635131085 17834072 33 18342175595907278860 1813 80 17968671418900810806 18186145 218 17240199941172377979 18522853 276 18342738524470357217 19422 9 18413672413224112230 200 152 18343014515258939175 20279233 1 16660363688129503819 20281475 54 18409163328976265358 20645477 70 18333730204287440462 20871998 22 18268997483989235422 21267235 1 18411146830736259982 21501925 9 18410568492225896256 221490 88 18117283772579802291 22485316 2 18410853252525625093 2255824 54 18335143149996518060 22646028 1 18343017804887448151 22646028 28 18411980269319240991 23402539 116 18341325626248142902 23402655 69 18408884014326043029 23463225 33 18411420604836251798 23557571 272 15697735730663337601 23559900 14 17989199365315872512 26918003 58 17749109984799621760 2748010 2 18118955898391154220 2871803 45 18186515475947953310 42 15 18411703175145719345 4214541 1 18412545388452731825 474 4 18117559754567946700 5104073 3 18412545418211321363 573450 72 18131631171272550443 602551 16 16056588923761369750 7364860 26 18269271429888509880 77779 3 18413109463376205411 83771 10 18334573516878740276 84936 182 17984142844415794672 9709674 26 18413395340668637991 9981440 41 17330266680959857729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.33 9.01 1.71 0.77 3.05 0.11 -0.01 -1.97 -0.5 -0.49 0.12 0.35 0 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 681.97 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.84 10 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.9 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 4 0.37 5 0.37 6 0.27 7 0.27 8 0.41 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 2 donor 3 1 3 8 cation 6 1 2 4 5 6 7 rings 6 10 11 13 14 15 16 rings 6 3 8 9 10 11 12 rings 16 0 0 0 0 0 0 0 1 1