44564345 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 8 8 8 8 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 23 23 23 24 24 24 10 12 21 24 22 8 22 27 8 10 11 9 10 13 12 12 14 15 16 17 25 18 26 19 28 20 29 18 30 31 21 32 21 33 23 34 35 36 37 38 39 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 -0.4038 -2.5557 5.5309 -0.7099 0.155 -0.0373 -2.3583 -0.5862 -2.9197 -0.8966 1.413 -2.0611 -3.1874 -4.3112 2.0586 2.1514 -4.5731 -5.1342 3.4423 3.5352 4.1807 0.0432 1.0003 6.2239 -2.7743 -4.7732 1.0457 1.4969 1.6616 -5.2146 -6.2131 3.9397 4.047 1.9715 1.1213 0.6121 6.1308 5.9133 7.2868 -2.575 2.1966 -0.8886 3.342 2.0554 -0.2776 -1.3204 0.921 -0.0767 -1.4797 -0.4352 1.1015 -2.4321 0.0588 -0.2651 -0.7573 -2.2942 -1.0503 -0.4172 -0.9094 -0.7395 3.19 4.2713 -1.2183 -3.4131 1.0182 1.9371 -0.0142 -0.8935 -3.1573 -0.9438 -0.2836 -1.1601 4.0997 4.2766 5.2456 -0.4242 -2.194 -1.298 -0.415 0.6612 -0.2964 -1.2161 0.5252 0.0497 -0.0744 0.3197 0.2056 -0.1662 -0.04 0.4148 -0.2707 0.2897 -1.2648 1.0988 -0.1862 0.0934 -1.3508 1.0128 -0.2119 -0.2568 0.1717 0.9066 -0.4902 0.5067 1.0029 -2.1614 2.0601 -0.3387 0.1589 -2.3076 1.9356 -0.3001 1.2589 -0.1378 1.6552 1.2954 0.6558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A7FF7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.0797 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122907796990867091 10319926 262 18126549147610887706 10411042 1 18410855507673807251 1100329 8 18341058454146141505 11045515 52 18113335301643910773 11578080 2 17678149746263744412 11680986 33 18120378919560803601 11963148 33 17116346824221161519 12166972 35 17749110010912304094 12236239 1 18040155102387383674 12403259 226 18199750250409419922 12422481 6 17982983903757781936 12553582 1 18408595972703260315 12788726 201 18115301168573513362 13140716 1 18268720579232215803 133893 2 18049185524377528049 13540713 5 17984429800635164883 13583140 156 17770749388069871042 13782708 43 17560808672042939606 138480 1 15023868839401899621 13862211 1 18341048601296102279 14142880 1 18057610863085393729 14347332 77 18265052423679798342 14790565 3 17763753087707730177 14910302 57 18056773039788962926 14955137 171 18122941730988954833 15042514 8 18339080363459169050 15927050 60 17547576336779576286 1601671 61 18340211782952920481 16945 1 18341899571972054059 17349148 13 17603588500336225578 17357779 13 18201423779968365077 17492 89 17978789335649310899 1813 80 18341057388271052287 200 152 17530684294834140362 20028762 73 17916024758281949815 20600515 1 18202294610004011140 21029758 27 18408045125961981985 21033648 29 17346587561121601571 21267235 1 18410864269148849194 22182313 1 18191844890523367445 2297311 6 18342184332572482990 23366157 5 17972880542569771349 23402539 116 18342171163496086150 23557571 272 18201443528291178340 23559900 14 18267858553146095169 3178227 256 18337409209724320155 335352 9 18411981365290035391 4409770 3 18044644309484504173 5104073 3 18127141990415324491 6442390 28 17407417835569879505 7164475 11 18262520274070126646 7364860 26 18053950824899229161 7471813 234 18259705618633999924 7495541 125 18042415797347423059 81228 2 18198362687619068721 8863177 126 17753625830112918659 9709674 26 18049160270280920867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 10.1 3.71 0.99 6.31 5.08 -0.11 -8.13 1.13 -0.99 -0.32 0.82 0.01 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.7 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.47 11 0.03 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.57 23 0.06 24 0.28 25 0.15 26 0.15 27 0.37 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 -0.54 6 -0.01 7 0.09 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 11 15 16 19 20 21 rings 6 6 7 8 9 10 12 rings 6 7 9 13 14 17 18 rings 24 0 0 0 0 0 0 0 1 4