35137 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 16 7 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 12 12 12 13 13 13 14 15 8 10 20 9 11 21 10 11 11 14 10 14 15 12 16 17 13 18 19 22 23 24 25 26 27 1 1 1 1 1 1 1 1 2 1 2 1 1 2 3 1 1 1 1 1 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 0.3934 -2.7441 1.846 -0.4553 1.114 -1.2341 2.0371 -3.8886 3.2144 -1.4371 0.783 -5.1639 4.1119 0.0547 1.3686 -3.8112 -3.9357 3.3699 3.5018 -2.8792 1.5929 -5.281 -5.159 -6.0357 3.9993 3.8695 5.1613 -2.7314 0.9715 1.9293 1.4808 -0.2357 -0.7259 -3.4015 0.1048 1.5724 0.5629 1.0138 0.8733 2.7643 -1.0501 -3.1285 -0.7384 -0.2981 1.2368 0.7524 1.9384 2.8721 1.7148 1.2757 0.2203 3.1152 3.5997 2.4962 1.0379 -0.2145 -0.0985 -0.1644 0.4255 0.3662 -1.1959 -0.0745 0.1088 0.0027 0.062 -0.3628 -0.1629 0.5583 -0.288 -0.7704 0.9437 1.1406 -0.5596 -0.4879 -0.3712 0.3284 -1.3815 -0.2574 -1.1943 0.5027 -0.0061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000894100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.7023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12500047 106 18124031501758094880 13380535 76 18334856168528660731 13911882 115 18189352302432823291 15502722 9 18410011005486732199 17539 30 17478042126391140806 20388580 30 18057321674247133991 20524608 308 17978512267229073848 20645477 70 18337944594382131663 20671657 53 17978786805754791971 20871998 184 17833844041973766282 20871998 22 17979908320336501635 21499 59 18335693996690005149 21524375 3 18189046663020350576 22713019 5 17408220921513328838 23402539 116 18268704085724810428 23419403 2 17683852835661845666 23558518 356 17250046300086795856 23598288 3 17391646857898529904 2748010 2 18190760784589470994 3071541 12 18266463100696395857 3071541 250 18123757452167545431 3071541 37 18334295348895004677 3084891 72 18341049726387558520 352729 6 18191032411253703169 366044 4 18262514921997686761 42630746 31 18410569561757187947 474229 33 18119248608865109139 7364860 26 18340484461171905635 81228 2 17253977062307530241 81539 233 18335133198351415525 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.66 6.96 3.96 0.82 6.52 3.77 -0.02 -6.77 -1.15 -4.76 -0.61 -0.19 0.6 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 549.556 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 39 49 57 36 22 53 35 33 12 24 20 56 45 61 8 59 54 21 25 34 51 38 23 15 62 7 46 41 60 4 43 44 31 48 50 64 17 55 14 11 52 18 27 58 26 3 47 63 29 42 28 32 19 16 30 5 37 40 9 10 13 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.14 10 0.72 11 0.72 14 0.72 15 0.59 2 -0.87 20 0.4 21 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 -0.56 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 donor 1 7 acceptor 4 2 4 6 10 cation 4 3 4 5 11 cation 6 4 5 6 10 11 14 rings 15 0 0 0 0 0 0 0 1 5