7966802 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 32 33 34 35 36 37 38 16 8 8 7 7 7 6 6 6 6 6 6 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 20 21 23 23 23 24 24 24 8 10 13 24 15 23 9 10 22 25 11 12 16 9 18 19 14 13 26 14 27 15 22 17 17 28 29 20 30 21 31 21 32 33 25 34 35 36 37 38 1 1 1 1 1 1 1 2 3 3 2 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 7 27 14 10 22 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 32 33 34 35 36 37 38 3.6381 -3.8279 -5.1302 3.3015 0.2222 -8.1551 -0.9982 5.0517 4.6702 2.6672 -1.722 0.4713 -3.1159 1.2638 -3.7695 -1.6357 -3.0294 6.401 5.6768 7.3771 7.022 0.6765 -5.768 -4.1883 -7.0992 -1.2176 0.9159 -1.0703 -3.5242 6.6857 5.4105 8.4274 7.7951 -5.1726 -5.8517 -4.8029 -4.7703 -3.2925 1.694 -1.6571 -0.458 -0.8602 2.4783 0.681 -0.4775 0.7095 -0.6342 0.2868 -1.0748 -0.4815 -1.07 0.4484 -0.4679 0.1246 0.1295 1.0983 -1.6218 0.1011 -1.2419 1.5695 0.8171 -0.8337 0.7406 -1.5468 -1.3314 0.5915 0.5947 2.1449 -2.6738 0.3805 -2.0036 1.5642 1.1361 0.0104 -1.4382 -0.4688 -0.0916 -1.3841 0.7587 0.0316 -1.3222 -0.2834 0.5843 -0.0162 0.0449 -0.0378 -0.4368 0.5267 -0.382 -0.0708 0.6932 1.6588 1.7135 -0.0113 0.1131 0.0569 0.1183 -0.7613 0.7954 -2.4915 0.1937 -1.2766 1.0432 2.461 2.5617 -0.059 0.1615 0.0618 0.1709 0.2551 1.8402 -2.1639 -3.1925 -3.0038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0079905200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16225766303504932105 11315181 36 17060342954298049691 12236239 1 18272373087322637146 12390115 104 15647324192371978575 12516196 113 18261114093066045352 12596602 18 17060617833138676674 13533116 47 15553897576863381534 13914758 101 18343304738804703921 14123256 10 13039186996382640193 14251752 14 18202563969257638657 14251764 18 18343584048880292989 15183329 4 18335971013174132135 15461852 350 17275102856118418597 15849732 13 18410014338529027519 17844677 252 15357701915924494118 17857418 61 18131350821820039778 19489759 90 16630812105556951778 20511986 3 17988914583235429526 21033648 29 17458899457242532724 21150785 3 13183018518747699808 21236236 1 18261110725469274652 21267235 1 18335425626634356530 21521721 280 9511453424896675293 21792934 111 18261104171945253992 21792961 116 16733254669353489570 22224240 67 12319736964252153349 23175994 123 17530972413956439996 23402539 116 17846778533110956759 23559900 14 16845565452466261603 23569914 152 17034403031833076334 2838139 119 18410012118574962357 300161 21 18060138756149567322 335352 9 18260552233543589935 3633792 109 18130512912128390739 4073 2 18042411386315803186 5385378 56 16515680001208189867 559249 180 17989204867559583023 57724786 102 17459759305063044029 59755656 215 17603588491187135034 59755656 520 18186518826249733203 67856867 119 17702943772562395072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 20.59 1.65 1.35 0.84 0.35 0.39 -0.15 -0.19 -0.93 0.54 2.21 -0.11 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.431 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 81 37 70 3 4 63 17 71 38 53 76 82 28 36 35 41 22 2 52 68 78 24 21 49 77 58 15 84 59 16 62 11 79 66 10 42 5 55 67 6 65 40 48 9 33 75 45 44 26 83 7 39 18 61 56 80 32 60 57 29 47 27 50 31 64 23 13 34 51 54 19 14 12 74 30 43 8 72 69 20 73 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.33 11 -0.15 12 -0.18 13 0.08 14 0.11 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.49 23 0.48 24 0.28 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.56 6 -0.56 7 0.03 8 0.04 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 4 8 9 10 rings 6 7 11 13 15 16 17 rings 6 8 9 18 19 20 21 rings 25 0 0 0 1 1 0 0 1 1