13162550 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 8 8 7 7 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 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 21 15 36 19 37 6 7 26 10 18 6 8 22 23 24 25 9 13 11 12 10 14 16 15 27 17 28 18 29 20 30 19 21 31 19 32 33 21 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 3.132 4.5184 -0.4316 -4.1117 1.7857 0.3409 -1.6704 2.5162 -2.2233 -3.4627 2.4864 3.2023 -2.3368 -1.5733 3.1608 -4.0113 3.8766 -3.5439 3.8559 -2.1449 -3.3655 1.8107 2.3203 0.3621 -0.1017 -0.1271 1.9549 3.2221 -1.9682 -0.615 -4.9665 4.4138 -4.1121 -1.6392 -3.8185 3.6485 4.9406 2.3316 1.8826 -1.3333 -0.6688 -2.3572 -2.4893 -1.0811 -1.2207 0.2055 0.3687 0.0403 -1.4598 -2.152 1.3107 1.0903 1.647 -0.4096 -1.8944 0.8654 2.5781 2.7459 -2.2105 -3.2977 -2.6987 -3.3615 -0.6923 0.221 -2.4489 -3.1708 1.2276 1.8051 -0.5987 -2.6927 3.4304 3.7313 2.9337 1.5417 0.9461 -1.4204 0.9054 -0.9999 1.1093 0.6325 0.2697 0.4348 0.2153 -0.4382 1.0085 -0.745 -0.308 0.7905 0.3856 -0.492 -1.3678 -0.9253 -0.8026 0.7218 0.0798 2.1973 0.9247 -0.4454 1.1289 1.6262 1.9387 -1.1936 -0.2875 1.2939 -0.9895 -2.2934 -1.3916 1.1653 0.021 0.3827 -2.2276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C8D83600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18410289250299863593 10670039 82 18261118504108345540 10708813 3 18333454218199722413 10764073 3 17624376855372309106 11640471 11 18113621166082303350 12173636 292 18269541785289713519 12596599 1 17988371355850848888 13583140 156 17100029608250316747 14123250 116 18338803320983640609 14739800 52 18121202437197417648 14787075 74 18114463452994669067 14790565 3 18127690436322390801 14931854 50 18411982463952850708 17980427 23 17979881996545547146 21421566 26 17630598136463750207 21864079 5 18261398827611645322 221357 26 18272656770081238998 22393880 68 18413390917257965892 22749437 52 18260828219731528708 23227448 37 18412822456898316629 235170 7 17274830181107814828 23557571 272 17774140362563659130 23559900 14 17986667078304995262 2637199 183 18264784168147726906 4028521 119 18410856576862019287 46194498 28 17845386586298616054 474 4 17895194368014948195 5048184 11 18336551512311365457 5262128 65 17775299239608870184 526903 126 18410570721219029617 5895379 119 18128531570811026466 6034566 193 17242760772404783340 6328613 192 17896045494323216012 9709674 26 18343299305433612968 9981440 41 18261104240300559242 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 9.27 3.28 1.21 1.95 0.45 -0.13 3.56 -3.46 -1 0.43 0.8 -0.03 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 34 35 30 50 29 31 4 27 40 19 37 32 11 36 18 62 46 8 23 28 10 55 17 41 44 43 53 42 33 7 3 61 25 24 39 45 58 9 54 38 51 56 15 26 5 48 49 52 57 13 60 2 12 6 14 59 22 20 47 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.16 19 0.08 2 -0.53 20 -0.15 21 -0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.62 5 0.14 6 0.37 7 0.1 8 -0.14 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 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 7 9 10 13 18 rings 6 8 11 12 15 17 19 rings 6 9 10 14 16 20 21 rings 21 0 0 0 0 0 0 0 1 54