65114 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 12 13 10 24 11 25 14 26 15 7 13 15 16 15 17 17 28 29 11 12 18 13 19 14 20 21 22 23 17 27 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 18 1 1 11 3 13 10 19 2 1 12 1 10 14 20 1 1 13 1 6 11 21 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 -1.3423 -3.0926 -1.993 -3.1306 1.9812 0.814 0.8211 3.202 4.3713 -1.9951 -1.1656 -2.4355 -0.4841 -2.7427 2.0042 1.954 3.2339 -1.369 -0.4692 -3.3061 -0.3737 -1.8574 -3.5561 -2.7396 -2.5006 -3.3216 2.0241 4.3518 5.2787 -0.2983 0.7572 2.5161 -2.4747 2.1338 0.2707 -0.9851 0.4431 -1.3834 0.3168 1.4501 -0.4183 0.7817 -1.8861 1.003 -1.483 -0.7436 -0.3297 1.8764 0.0641 1.4715 -2.4205 -2.0055 1.292 2.8395 -3.4113 -2.4895 -2.316 -0.9376 1.1382 -1.8119 -0.0093 1.2018 1.0077 0.3437 -0.1965 0.1336 -0.7906 -1.0416 -0.4711 0.2126 0.7179 -0.0272 0.5172 -0.5446 -0.3798 -1.6677 -1.2004 0.675 1.5617 -0.3863 -0.7495 -2.5433 -0.773 1.0234 -0.9855 -1.1898 -0.708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE5A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.1606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11127187 94 18333733490000420375 11543360 7 17531541957249176318 12138202 97 18040986298696606639 12932764 1 17894909611683009208 13296908 3 18411697733358975203 14115302 16 18262248719882307549 15219456 202 18339918320041946217 15775835 57 14562816512583786572 15906896 17 17344643530301123369 16945 1 18338223869628789361 17844478 74 18339646740701579491 18186145 218 18190439598814880677 18380122 1 18193830676851840801 18534176 82 18334572417440939719 19868273 293 17168417164996267605 200 152 17489576844805301229 20201158 50 18341889654227981382 20645477 70 18059565923196816895 20871998 22 18119255205987759699 20871999 31 18113893867079041207 221490 88 18412831313184385670 22802520 49 18412538808241171961 23557571 272 18115579482364804577 23559900 14 18196651788499734130 25 1 17979069380021519389 27216 239 10087628282712908279 2748010 2 18267010825038050109 2871803 45 18334851770641061039 31174 14 18128541659262008184 458136 41 17767693019957889776 5493415 88 18341895177962079962 6049 1 18410292544592748040 77492 1 16200152148388976265 81228 2 18041001769443217377 8809292 202 18409172095025927282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 6.14 2.3 1.13 3.42 0.06 -0.16 -2.55 -1.05 -0.99 0.38 -0.7 0.02 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 631.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 7 12 8 6 11 5 4 10 3 9 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.39 17 0.5 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.06 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 17 4 4 0 0 0 0 0 1 3