4116671 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 39 40 41 42 43 35 8 8 8 8 7 7 6 6 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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 28 28 28 27 16 22 18 26 15 16 8 9 13 13 14 10 12 11 15 11 16 29 14 30 31 18 17 19 20 21 23 32 24 33 25 34 28 35 36 27 37 27 38 26 39 40 41 42 43 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7.7376 0.7353 -5.4668 1.4126 -1.5615 -0.6091 -2.6271 -1.2131 0.7528 -0.2246 1.019 -2.6264 -1.3283 -3.2609 1.7058 -0.4429 3.1795 -4.6932 3.823 3.8211 -5.4983 0.6489 5.1944 5.1927 -6.8353 -6.7626 5.8794 2.0479 2.0014 -3.1631 -0.8211 3.2926 3.2893 -5.1753 0.109 0.109 5.7144 5.7113 -7.7388 -7.5015 2.0192 2.605 2.6051 0.6178 -3.4995 -0.2966 2.9471 -3.3455 0.8227 2.0095 -0.4124 0.6651 -1.3712 -0.6885 -0.4143 2.0127 0.7773 1.7333 -2.7896 1.4623 0.8274 1.3433 1.3434 1.9506 -4.9286 1.0893 1.0895 1.4864 0.1129 0.9625 -5.507 -1.1421 -1.3561 2.9841 1.4414 1.4415 2.9826 -5.2593 -5.2592 0.9929 0.9931 2.0788 -0.675 -6.6 -5.1676 -5.1675 0.0022 0.0004 0.0061 0.0123 0.0003 -0.0028 -0.0038 -0.0022 -0.002 -0.0009 -0.001 -0.0023 -0.0031 -0.0055 -0.0022 0.0003 -0.0011 -0.0024 -1.2085 1.2074 -0.005 0.0003 -1.2075 1.2086 0.0023 0.009 0.0011 0.0003 -0.0002 -0.0009 -0.0033 -2.1507 2.1487 -0.0111 0.8942 -0.8937 -2.1572 2.159 0.0028 0.0157 0.0003 -0.8791 0.8798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003ED0BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050568444297591717 102385 1 17760363297263536125 10411042 1 17690280409351412551 10906281 52 18114478777242815001 10940486 97 18118128206870152100 1100329 8 18267301109109327185 11135926 11 18410287004992012087 11136131 41 18261948557946939219 11445158 3 17605279678168796653 11646440 116 18059864990745278697 11719270 70 18409442562307095099 12236239 1 17748828548726172964 12597179 24 18260555519626608251 12788726 201 17612880704867374554 12838862 33 18338498803381448684 13540713 4 17826230693209908981 13540713 5 17841996590414208793 13692114 37 18267013041795654235 138480 1 17978509733193380103 13968360 50 18408319960856261375 14028597 1 17774730748757228408 14790565 3 18410014377131355901 14866123 147 18267584795841376803 15042514 8 18192433193478469171 15320294 125 18041825265588761154 15849732 13 17967533493297061908 15927050 60 18413666928747061263 16090146 7 18267608908346647208 16728300 4 17461693153174705896 17913733 40 18341066163622734459 18681886 176 18335978770054471393 19311894 1 17480285108880672007 20028762 73 18271523216864526127 20505436 4 17749954479282797152 20554085 129 18130211705887293418 20771845 171 17967825915791631382 21033648 29 18199456830849591768 21360443 120 18335987493480708782 21781051 124 18115326573078403914 21781055 127 18269572580385035024 22311459 1 18410575089765843317 22956985 138 17974566901576188242 23559900 14 17978780213369876115 23569917 315 18411706512510362647 23569943 247 17486796094348139246 23576562 1 17971203765762701340 249057 3 18334017233516981100 249999 5 18338796693665084123 283562 15 18200319818454680216 3178227 256 18337404815540369945 335352 9 18410574024170667268 340366 18 18115874160292926108 3411729 13 18188206503251317099 350125 39 18409164398508193513 4017518 198 18343306972752655470 4093350 32 17274831199004546855 5104073 3 18263088717772107817 5265222 85 18337397170414095724 5385378 56 18339367353369014865 5486654 2 18411983576734449597 5758199 1 18343305860218644073 59755656 215 18412547587085642980 59755656 520 18409722993216453934 6138700 20 18411420600599787324 6371380 46 18343299306093171664 6669772 16 18341334409636300374 6679774 75 18115013140026277706 6898599 12 17902528308689726492 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.73 15.96 4.95 0.82 1.64 11.82 0 -12.15 0.02 -1.9 0 -1.02 -0.27 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 41 12 54 23 3 30 20 53 59 58 31 37 2 38 40 43 52 51 25 42 14 17 55 27 32 61 8 9 39 24 15 21 26 19 7 44 60 33 56 46 28 34 47 45 36 22 35 29 6 48 5 16 4 57 50 13 18 10 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.11 10 -0.09 11 -0.15 12 -0.11 13 0.4 14 0.22 15 0.57 16 0.81 17 0.09 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.11 29 0.15 3 -0.28 30 0.15 31 0.06 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 0.29 7 -0.62 8 -0.2 9 -0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 7 13 cation 5 3 18 21 25 26 rings 5 6 8 9 10 11 rings 6 17 19 20 23 24 27 rings 6 6 7 8 12 13 14 rings 28 0 0 0 0 0 0 0 1 1