53377412 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 23 23 23 25 25 26 26 27 28 29 30 30 30 31 31 31 32 32 32 21 22 15 24 30 27 31 28 32 10 12 15 19 22 22 24 10 11 33 34 35 36 12 13 14 16 37 17 38 18 17 19 39 20 40 41 21 42 43 44 45 24 25 26 28 46 27 47 29 29 48 49 50 51 52 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 8 -1 22 24 23 3 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.0826 -6.5461 5.2446 1.7282 4.0838 -4.9382 1.1155 3.3996 -3.0373 -4.5609 -2.6492 -3.7624 -1.3675 -3.6128 -6.2295 -1.2083 -2.3234 -7.307 0.1054 -8.6617 0.4395 2.2032 3.6569 4.0539 4.064 2.872 2.4941 3.6859 2.901 5.8405 1.3478 4.8855 -2.7545 -2.5854 -4.8996 -5.0663 -0.5195 -4.452 -2.227 -7.1368 -7.2707 -8.8682 -9.4466 -8.7431 -0.1568 4.6726 2.5848 2.6063 6.7783 5.1788 6.0597 2.2195 0.7159 0.7424 4.3412 5.8445 5.11 3.3819 1.0841 0.7294 -3.3034 -1.9926 -0.4704 1.5529 2.1152 -1.8449 -1.8166 -0.4664 0.2955 0.0603 1.6087 -0.0364 1.3793 2.1476 -1.068 1.9561 -0.4705 2.938 2.2371 -0.2823 0.9685 -0.5454 -1.209 -2.399 -1.7353 -2.6621 1.8201 -2.9703 -1.0021 -2.0345 -2.6028 -2.5632 -2.0132 -0.557 2.232 3.1841 -1.9286 -1.4004 0.3904 -1.2134 -0.1409 3.4073 0.2116 -0.9511 -3.5894 1.4668 2.1495 2.6449 -2.8839 -2.076 -3.7999 -0.0591 -0.8667 -1.3708 -0.919 -0.5643 1.6056 1.0728 -2.8668 0.1025 0.6309 0.9823 0.7448 0.5827 0.3207 -0.0395 0.2684 -0.4613 -0.1643 -0.1552 -0.517 0.0738 -0.2206 -0.2149 -1.1296 0.3537 0.3392 0.992 -0.9687 1.0252 0.4033 -1.5907 -0.9047 2.3206 2.407 -3.5087 1.7849 0.0974 -0.1441 1.5345 0.5499 -0.7443 -0.832 -0.581 1.116 0.4302 -0.0394 -1.2565 -1.8998 -1.4531 2.0396 -1.3895 2.7573 3.1272 1.636 3.0646 2.4345 2.7867 -3.6284 -2.9971 -4.515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.4117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18187366562399001987 10864689 126 18334018263813532755 10951579 204 18042963173945180533 11399939 17 14692566598607917764 11828532 37 18335436680688842607 11954058 11 16773251590931116596 12147406 95 18124311610450253654 12596602 18 16199864093538250896 13402501 40 18335697265154550690 13533116 47 17989489636754909225 1361 2 18413669119559819799 13617811 41 17603304852343225965 14931854 50 18115325379109508390 15001296 14 18270955860417376247 15183329 4 18187086144516748949 15664445 248 18260271849932307828 15721738 202 17274826818259412386 16728300 4 16954743547760060266 17492 54 17678768767821842692 17909252 39 18126857001971073302 1979834 28 18201434809518415904 21197605 99 18051692445127328330 21279426 13 18337950096420334949 21304304 249 18187355542034822266 23559900 14 18336273426454098949 239999 70 18342458140911003908 3004659 81 18041283244003463069 34797466 226 17988923371028752035 3633792 109 18410567376447236801 394071 54 18413110576178820089 404807 14 17552373077053358247 4093350 32 17703791414380638259 4112364 45 14779834935583456396 463206 1 18196084667410076627 513532 50 18343304756280186486 57359948 33 17458616762305064029 59755656 215 18260543433704265609 6823239 73 18342179917214116706 86090 222 18409733975616803890 9831232 110 18186800284520802047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 16.61 3.82 2.05 32.14 0.06 1.15 -3.06 1.05 -3.57 -0.19 -5.38 -1.04 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.017 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 15 10 29 50 28 39 53 7 18 19 11 31 33 43 47 32 41 44 27 16 24 46 30 37 23 8 25 12 51 52 20 6 13 17 14 34 48 45 54 49 55 26 22 40 36 38 35 21 5 2 3 42 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.57 21 -0.11 22 0.5 23 0.09 24 0.51 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.43 30 0.28 31 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.48 7 -0.57 8 -0.58 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 3 7 8 22 cation 5 1 7 19 21 22 rings 5 6 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 23 25 26 27 28 29 rings 32 0 0 0 1 1 0 0 1 1