6197 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 8 8 8 8 7 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 2 3 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 42 12 19 20 19 20 43 8 9 12 21 8 11 15 24 22 23 13 25 11 12 16 26 27 28 14 29 30 17 18 31 32 33 34 35 36 37 19 38 39 20 40 41 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 6 8 9 12 21 1 1 7 8 15 11 24 2 1 9 1 6 13 25 1 1 10 11 12 16 26 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 -0.4952 -2.4809 4.5406 3.3241 3.9111 -1.4294 -3.1221 -1.822 -0.1844 -3.9298 -4.2627 -2.6075 0.9732 2.2255 -2.9419 -5.0664 3.3653 2.7077 3.9775 3.3172 -1.2102 -1.9655 -1.0436 -3.396 0.0682 -3.7942 -5.1742 -4.484 1.1825 0.7193 1.9747 -2.1602 -2.6645 -3.8694 -4.8483 -5.2193 -6.0052 4.1678 3.0142 1.9321 3.5032 -0.4742 4.3385 0.9739 2.1301 -2.177 2.0439 -0.0645 -0.0171 -1.9339 -1.3102 0.5948 0.3979 -0.905 0.954 -0.4036 0.1751 -2.5437 1.4051 -0.837 1.4459 -1.1103 1.1816 -0.2291 -1.1233 -2.0736 -2.7576 1.5021 0.2044 -1.3477 -0.6786 -0.7401 -1.2909 0.4329 -3.3108 -1.8003 -3.0229 2.327 1.6758 0.9968 -0.4636 -1.7854 2.2091 1.8998 0.1842 -0.2385 -1.8441 -0.2271 0.356 1.7412 1.0236 0.1297 -0.0625 -0.5933 -0.5076 0.6352 -0.0999 0.1117 -0.5222 -1.1863 1.3293 0.4796 -1.243 -0.4941 0.1108 0.8629 1.1834 -1.6646 -0.501 -0.7352 0.0474 1.7058 0.3207 -1.1521 0.4997 -1.1113 -2.2237 1.3145 2.0818 1.6607 1.0296 -0.571 0.8679 -1.8908 -1.6654 -0.4022 -1.1005 -2.4097 1.9292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000183500000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.3914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272658951818980982 11045977 3 18344146985885593320 11132069 177 18410014347113882269 11370993 144 18342175544420386401 11405975 8 18342179959630923155 11543360 7 8286201651652473670 11615757 297 16200158736953145947 12346177 29 18333443240521490735 12507560 40 18201441414650369053 12553582 1 16660361480658686182 12596599 1 17458623470801419243 12633257 1 18200887174943404257 12670546 56 18412820300650738495 12707595 3 15068620504692802836 128620 24 10879989159794635791 12892183 10 18268147741462329335 13004483 165 17414694751936903623 13224815 77 18187928421161327566 13533116 47 18411133641129265699 13583140 156 18059570338417857128 13675066 3 18410858784696755415 14178342 30 18188208809548534555 14251758 9 17749384820163172109 14289901 80 18198905996713438410 14341114 176 18341055142361956528 14420673 8 18192999205833912306 14866123 147 16256186181946126830 15295992 7 17917425415044295601 15375358 24 17846503621319028287 16752209 62 16370991975958565572 17492 89 18116160041579079947 17804303 29 18410583859371007207 1813 80 16950285104611737084 19050596 39 18411419518188439751 20281475 54 18113341941721125670 20681677 76 18201711898806080961 20775530 9 17026255723664426050 21065198 57 18342457049414349840 21065199 12 18342174509385963698 22169311 14 18342455924396655828 22646028 1 18040437689391079711 22646028 28 17967813877088062006 23402539 116 18341610379039515069 23503953 91 18187644729913102189 23559900 14 18341061760785214652 2838139 119 13684358322451050659 3286 77 18411697677951570902 351380 180 17988922232630173465 42 15 18409449159223854894 49207404 50 18131071592657459768 5104073 3 18343308084658029043 5374978 207 18272372009433311355 5924683 9 18201713003240573255 633830 44 16588311596023848573 9709674 26 18342184349214723895 9981440 41 17106234585609888461 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.13 10.26 2.31 1.28 0.41 0.53 -0.03 0.86 -2.6 -0.66 -0.62 0.83 -0.17 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 18 20 25 4 2 16 5 9 15 22 7 21 12 14 24 6 10 19 13 3 1 23 17 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 10 0.06 12 0.45 17 0.06 18 0.06 19 0.57 2 -0.57 20 0.57 3 -0.57 4 -0.57 42 0.4 43 0.37 5 -0.49 6 0.06 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 14 17 18 19 20 rings 6 6 7 8 10 11 12 rings 20 4 4 0 0 0 0 0 1 6