5369129 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 8 8 8 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 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 4 10 6 14 10 5 7 18 6 19 20 8 9 21 10 22 11 23 12 13 15 24 16 25 28 29 30 17 26 17 27 31 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 4 1 5 7 18 3 1 7 4 21 9 23 11 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 -1.6099 -4.1477 -3.3998 -1.0768 -1.9237 -3.3557 0.3391 -3.8209 1.3893 -2.9381 2.7995 3.1059 3.7946 -4.1817 4.4417 5.1304 5.4539 -1.1109 -1.8157 -1.5891 0.4747 -4.8627 1.2149 2.3532 3.5586 4.6947 5.9188 -3.2483 -4.9857 -4.4023 6.4941 1.4076 -1.7194 2.7792 0.2473 -0.9808 -0.6533 0.0667 0.5979 0.1628 1.688 0.0014 -0.6657 0.5194 -2.6952 -0.819 0.3662 -0.3031 0.4642 -1.2758 -1.8188 -0.1174 0.8314 0.3826 -1.1027 1.0444 -1.3445 0.7678 -3.2662 -3.4 -2.2534 -0.4234 -0.3623 0.6332 -0.5983 0.3142 0.0035 0.2675 -0.1265 0.1729 0.7033 -0.2825 0.3115 -0.8642 1.1254 -0.3904 -1.2353 0.7541 -0.4262 1.391 -1.0481 0.6272 -1.1885 0.36 1.7543 -1.5128 2.0473 -2.1515 1.384 -0.4307 -0.1563 -1.3693 -0.7146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051ED2900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.4189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18335708230010930289 10912923 1 17530683204297432784 11056379 131 18408045113087843943 11287383 113 18343302591705924376 11370993 144 17560536014148374459 11796584 16 18267867173552321998 12236239 1 17095525080134634232 12390115 104 18125446307104206673 12616971 3 16515689914098320052 12916754 54 18270685375918746609 13167823 11 18260261924304851050 13675066 3 18060134358192609976 13760787 5 15719395019072198316 14386348 63 18060142028772144022 14508225 48 18264194972303353037 15961568 22 18042685186334278988 17844677 252 18411423921020886032 18186145 218 18201722816981836104 18785283 64 17771895302139431912 19026448 4 18201718440431357592 19433438 28 18342454863645248568 19489759 90 18260545619357283538 1986462 14 18410013221410282036 200 152 15574708110171219439 20300324 65 18187366544954979057 20645477 56 18337111151404196697 20645477 70 17131834210249250942 21033648 29 17703776008016554000 21065201 7 18409445860878927802 21426921 1 18408039602839949477 22943178 12 18202559570963253088 2297311 6 18411992363820416069 23175994 123 17489870435969533569 23402539 116 17967529086217101398 23557571 272 18340775866113193268 23559900 14 18270400465405990446 26918003 58 17632579335988787914 3268164 11 18186513311110194319 3545911 37 18339925913533725360 4214541 1 18411982442504095048 4990 188 18341335509579911506 5104073 3 18201999898365538338 5281201 14 18272375278367920116 542803 24 17385447600945688612 573450 72 18041267790810910712 602551 16 18409166649413649354 7495541 125 18202002166308463784 77779 3 18411138022211698256 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 12.28 2 0.97 7.54 0.01 -0.02 -2.43 -0.33 -4.13 -0.44 0.81 -0.01 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 700.836 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 26 17 25 5 24 14 27 10 21 2 28 15 23 8 13 19 20 18 11 9 7 12 4 3 16 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 0.71 11 0.03 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.15 2 -0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 4 0.42 5 0.14 6 -0.06 7 -0.29 8 -0.14 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 1 4 5 6 8 10 rings 6 11 12 13 15 16 17 rings 17 1 0 1 1 1 0 0 1 1