6853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 2 3 14 15 4 6 5 7 5 8 9 10 16 11 17 12 18 13 19 12 20 13 21 22 23 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 0 1.1749 -1.1749 0.7236 -0.7236 2.5239 -2.5239 1.6292 -1.6292 3.4367 -3.4367 2.9938 -2.9939 0.0001 -0.0001 2.867 -2.867 1.3027 -1.3027 4.5031 -4.5031 3.7239 -3.7239 1.8432 0.8877 0.8876 -0.4513 -0.4513 1.1959 1.1959 -1.4991 -1.499 0.1396 0.1395 -1.1945 -1.1944 2.4566 2.4581 2.2245 2.2245 -2.5337 -2.5336 0.3493 0.3493 -1.9998 -1.9997 0.0003 -0.0006 -0.0003 -0.0008 -0.0006 0 0.0001 -0.0002 -0.0004 0.0007 0.0005 0.0007 0.0007 0.906 -0.9044 0.0004 0.0004 -0.0001 -0.0005 0.0014 0.001 0.0013 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AC500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.6203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410851066377066213 10967382 1 18410575119038732486 11132069 177 18411411817507302464 11471102 20 18410288112212690573 11769659 78 18410568487593500642 12032990 46 18410580582221419171 12382932 28 18413387622569507560 12491281 212 18341063920984998369 13221675 6 18410575088963457382 13296908 3 18410295808720426667 13380535 76 18410572885640252103 14144814 61 18411419501061344187 14325111 11 18410855464423323969 15196674 1 18410855460128226758 15219456 202 18411698785551960224 15442244 35 18195246620326920834 15536298 74 18343302574383610664 16945 1 18410573985151633028 17844478 74 17967822634716139669 18186145 218 17822007592657115159 193761 8 17329709821379954181 200 152 18060126666143553471 20201158 50 18410292505890569555 20645477 70 18411976932330385207 20871998 184 18202003239723500087 21267235 1 18410583885051484163 21501502 16 18410856563934782852 21501925 9 18410000048977745938 2334 1 18410574015226797698 23402539 116 18201991102425418421 23402655 69 18341320116411991285 23463225 33 18409166601894241142 23552423 10 18261113001627237982 23559900 14 18269269068051999434 2748010 2 18411135839898781134 3312278 4 18411422821028839992 5104073 3 18410855468723372144 528886 8 18411414020788602034 53812653 166 18271802475432428976 57096353 35 18338237196801390110 63268167 104 18411704291784540481 69090 78 18342170060222020015 7364860 26 18269837686792734224 8809292 202 18261116291572641706 9709674 26 18411704296037835758 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.53 5.49 1.82 0.62 0 0.06 0 -0.68 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 603.988 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 5 1 2 3 4 5 rings 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings 13 0 0 0 0 0 0 0 1 1