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-2.521 -2.7009 1.3899 -1.4309 1.0183 -1.799 -0.5757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.5798 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 10165383 225 17846501401264379595 10290309 65 18057890130063805383 11445158 3 16805335417523804591 11578080 2 15550539904954759915 11621639 254 17967537917577490492 12422481 6 18191594038921387939 131258 43 17767113577050457654 13383668 40 15482133621181480895 13690498 29 18058442278401648726 14020679 6 17704073979957165315 14068700 675 18055899133507355775 14394314 77 18040440953609274060 14840074 17 18261111854855126197 14856354 85 18130785689421787446 14955137 171 17895203237149236505 15274700 242 17603854569106964610 15276724 80 18187644670231784148 15297060 5 18131635578131113978 15320295 40 9078828524660087354 15444296 7 18335995232541959701 15484559 13 15878666682626165020 15849732 13 18335989705240816025 16114785 44 12397129299378953213 17809404 112 16127833935867409767 19319366 153 18188770543942322362 21304303 64 17967820483016496250 469060 322 13479421496278161494 50677037 204 18190450740123466132 5265222 85 18272936046097828898 563151 248 18410865390182292401 57527293 21 18190737519590743451 57527306 92 18040435465273519937 6009941 240 17131833175114815346 6371009 1 8286197258328600866 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 16.11 4.04 2.69 25.9 1.6 0.67 -1.96 -4.91 -4.14 2.61 -0.92 -0.5 -3.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1731.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 435.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 39 66 61 49 34 59 11 32 44 51 40 48 60 63 4 36 7 57 41 20 50 3 58 56 47 37 9 45 55 16 38 26 2 23 46 53 42 15 17 64 24 8 28 5 31 18 14 67 13 22 35 30 52 6 29 12 65 54 10 27 33 43 21 25 62 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1