838877 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 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 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 3 12 12 15 15 18 23 7 8 9 10 11 12 13 14 10 24 11 25 26 27 16 28 17 29 18 19 30 19 31 20 32 21 33 22 34 23 35 36 1 1 2 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 1.5523 2.0812 2.9515 5.5195 -3.0724 -0.3041 -4.5082 -2.5298 -2.231 -1.1456 -0.8468 1.1275 -5.2008 -5.1998 3.1866 -6.5851 -6.5839 4.5124 -7.2765 4.7012 6.0071 7.0695 6.7751 -3.1718 -2.6377 -0.7608 -0.21 -4.6773 -4.6754 -7.1245 -7.1225 -8.3543 3.8771 6.1969 8.0955 7.5679 1.831 -0.3454 1.7703 0.8087 0.0211 0.3659 -0.1579 1.3059 -1.0914 1.4784 -0.919 0.5439 -0.243 -0.2452 0.4548 -0.4155 -0.4175 -0.0934 -0.5027 -1.4662 -1.9437 -1.0466 0.3073 2.1838 -2.1 2.495 -1.8003 -0.1769 -0.1807 -0.4818 -0.4854 -0.6369 -2.1722 -3.0129 -1.3962 1.0481 0 0.0016 0 -0.0015 0.0001 0.0011 -0.0002 -0.0007 0.0015 -0.0003 0.002 0.0013 1.2075 -1.2084 0.0005 1.2072 -1.2089 0.0002 -0.0011 0.0011 0.0003 -0.0014 -0.0021 -0.0017 0.0023 -0.001 0.0031 2.1583 -2.1589 2.1475 -2.1496 -0.0015 0.0023 0.0008 -0.002 -0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000CCCDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.1971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17917713504381392054 106641 1 15339110269309824518 11315181 36 16587747543028814285 11524674 6 15913324715205283743 11638347 137 14405191655460720182 12091667 2 18342176661908429233 12166972 35 18131350825524696704 12236239 1 17847062189999606075 12516196 113 17988921167836935008 12760667 363 18413389826357345617 13073987 5 18339922615621327984 13533116 47 18272931626972191640 13668630 136 18040437698360932963 13685833 64 18408605855417330754 13862211 1 18342457045530826215 13885169 127 18336264549131425997 14170010 4 18409165537249130648 14178184 131 18057324097205704151 14251764 18 18060421326073763528 14251764 46 17894630357352128826 14849402 71 17274534459719906904 15048467 5 8286199456966441911 15183329 4 18410853252589156018 15198563 99 17677043538971949565 15419008 47 17530958090441443101 15690457 1 17989480840625028991 15716309 27 18131070428832020855 15849732 13 17457783405194709318 16120349 18 18270675485068454464 18006028 8 18343581841225242633 19489759 90 16370722635108452229 21130935 74 17989205953780282694 21150785 3 15936132966910115542 21236236 1 18339924818939894929 21267235 1 18410017619815495736 21315759 40 18131353042402404463 21781051 124 17823721787483935771 21792934 111 18343576339820913153 221357 26 18334572434774081900 22224240 67 17203323421311176942 22956985 138 17199968652690491198 2297311 6 16732983124810536093 23035841 295 18201719561528669623 23081809 10 17917714638616833009 23402539 116 17846497033082126869 23522609 53 18057071131319609905 23559900 14 18335978787080866025 23569917 315 18130791200546479975 23576562 1 14057873576041206422 249057 3 15791735230843822719 28498 318 18409165489824765751 3004659 81 18113052740562440296 335352 9 18410856589715324943 34797466 226 16515413979713856558 3545911 37 18260828210920099987 4073 2 18115310115228007962 445580 37 15285633262483072151 46194498 28 17385724712388699260 465052 167 18411986874857597150 5104073 3 18270396084576408936 59755656 215 17822006488877160443 59755656 520 17022897991104334619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 21.39 1.5 0.87 3.04 0.16 0 -7.22 -0.01 1.81 0 -1.57 -0.1 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 2 8 3 5 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.02 10 -0.15 11 -0.15 12 0.43 13 -0.15 14 -0.15 15 0.46 16 -0.15 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.41 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 3 2 3 15 cation 5 1 2 3 12 15 rings 6 4 18 20 21 22 23 rings 6 5 6 8 9 10 11 rings 6 7 13 14 16 17 19 rings 23 0 0 0 0 0 0 0 1 1