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-1.5571 0.5864 0.6123 0.0076 -0.3199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.0067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 16694426803387593216 12156800 1 17552107020639416966 12788726 201 18339376162658220682 131258 38 18261940951248049779 14068700 675 18261960630829897564 14955137 171 18409453548997715643 150020 26 18187940524785629219 15131766 46 16341137079634747122 17921350 177 17915752074601178837 17974551 9 18264487471727837019 20764821 26 16674449824231207595 21860390 5 18057322992522304552 21987440 362 17684370942131313156 469060 322 17098065919032449014 513532 50 17916879013626109621 5776283 40 17831877011087408232 59444896 2 17611226730051461518 5951187 136 18060149764752231153 9896288 288 17624687965222071288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 9.77 6.02 3.57 16.96 2.86 4.22 -5.7 -2.04 -2.47 -3.51 -3.17 1.96 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.775 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 21 24 34 6 27 49 46 10 40 39 35 41 30 31 44 8 36 11 48 47 4 12 18 9 26 13 25 2 22 14 16 28 38 33 23 42 45 3 43 37 7 17 29 32 20 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1