68632730 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 9 8 8 7 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 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 16 17 19 19 19 20 21 21 22 22 23 23 25 25 25 26 26 26 20 17 25 18 26 5 9 19 11 12 15 24 42 43 9 10 11 15 12 14 13 16 20 21 17 27 28 18 29 18 30 31 32 22 23 33 24 34 24 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 40 41 42 43 2.1955 -1.9161 -4.4648 0.9188 1.9509 -2.642 4.5932 -0.0566 -0.3083 -1.1543 1.3554 -2.4428 2.1837 -0.9754 -1.5921 -3.53 -2.0873 -3.3634 1.1847 2.5777 2.5903 3.3783 3.3906 3.7847 -0.574 -4.9966 0.0297 -1.8199 -4.5395 0.8325 2.2589 0.6534 2.2908 3.6781 3.7001 -0.0458 -0.0323 -0.6265 -5.8642 -4.2544 -5.3206 4.8886 4.8798 0.0542 -3.0574 -1.955 3.3832 2.5243 2.437 -3.2893 1.4165 2.7812 0.5254 1.3299 1.104 0.1503 -0.8725 3.2946 0.2364 -1.7071 -1.1527 4.8028 -0.4523 -0.3891 -1.5943 -1.5312 -2.1339 -3.5412 -2.3639 -1.2638 4.352 0.6457 5.2394 4.9723 5.235 0.0678 -2.0547 -1.9426 -3.2714 -3.2291 -4.6347 -3.003 -2.9372 -1.4941 -3.6804 -3.7263 -2.2575 0.2236 0.215 0.0542 0.0664 0.102 0.1965 0.1066 0.077 0.1352 0.0983 0.1313 0.1188 0.166 0.0745 0.1591 0.1931 0.1896 0.0202 -1.076 1.3393 -1.0502 1.365 0.1703 0.225 -1.0434 0.1676 0.0521 0.1577 0.958 -0.0906 -0.8313 2.2796 -1.988 2.3224 -0.6961 1.1245 0.2507 -0.8575 -1.608 -1.6237 1.0811 -0.6693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417409A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.2717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17907552768145009586 10411042 1 18410572877298438851 10616163 171 18048599214139084290 10967382 1 18050287260924489489 1100329 8 18339082584448261449 11578080 2 17531787105202996604 11582403 64 15896087422551382160 12363563 72 18411702079876545207 12553582 1 18338529611049604403 12788726 201 18120677746215991460 12839892 36 17907842252476039104 13140716 1 18269556052659712289 138480 1 14735917726165227754 14790565 3 17907315251088272024 14863182 85 17615134712115096821 14866123 147 18195809557833465803 15042514 8 18121786032219392561 15230672 131 16823905834453492662 16728300 4 17107580336555179264 16752209 62 18263360283293563987 17492 89 18339921636284777975 19591789 44 17763474919949983921 19930381 70 18266175230967438859 20028762 73 18201438022628512213 20600515 1 18127692634723147456 20645477 70 18051692445506506199 20905425 154 18268718392466419692 21197605 99 14734247340903438538 21421861 104 18191587651756607369 23184049 29 18410291415037526160 23419403 2 17559368341109965224 23559900 14 18196085762383864787 335352 9 18338516323201473613 34934 24 17835798977995686217 59755656 215 18193837278380488292 7364860 26 18124598840566666960 9709674 26 18266742561692088779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.13 7.55 5.38 1.03 1.67 3.74 0.28 -8.02 0.5 -0.21 -0.13 -0.81 -0.34 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.524 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 2 5 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.19 11 0.23 12 0.31 13 0.05 14 -0.15 15 0.16 16 -0.15 17 0.08 18 0.08 19 0.26 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 4 0.31 42 0.4 43 0.4 5 -0.71 6 -0.62 7 -0.9 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 4 5 8 9 11 rings 6 10 12 14 16 17 18 rings 6 13 20 21 22 23 24 rings 6 6 8 9 10 12 15 rings 26 0 0 0 0 0 0 0 1 2