579429 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 16 9 8 7 7 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 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 15 16 16 17 17 18 18 19 19 20 20 11 13 21 15 13 15 30 14 7 8 22 23 9 24 25 10 26 27 11 28 29 11 12 13 14 16 17 18 19 31 20 32 21 33 21 34 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 24 25 26 27 28 29 30 31 32 33 34 1.7875 -6.7117 -0.9809 -0.41 1.0104 5.6633 5.7718 4.3907 4.5888 3.1902 3.3003 1.824 0.9579 1.3747 -1.3175 -2.7415 -3.6845 -3.108 -5.0322 -4.4556 -5.4177 5.6574 6.5426 5.8052 6.71 4.24 4.5249 4.5747 4.7235 -0.7711 -3.4002 -2.3932 -5.7816 -4.7573 1.9509 0.8329 -1.5903 0.5472 -2.9882 -0.3889 1.0769 -1.0543 1.9165 -0.1743 1.1796 -0.5737 0.4824 -1.9073 -0.4735 -0.1288 -0.7537 0.8136 -0.4273 1.1403 0.5199 -0.4306 -0.9491 1.1158 1.5108 -2.0127 -1.2675 2.8793 2.1217 1.495 -1.4899 1.2961 -0.9093 1.8725 0.2753 -0.2801 0.715 -0.0339 -0.6755 0.2836 -0.1616 -0.2638 0.3463 -0.1008 0.1542 -0.2058 -0.0212 -0.4652 0.3283 0.1677 0.9668 -0.779 0.8147 -0.931 -0.134 1.3804 -0.0538 -1.2581 0.2021 0.2458 -1.3316 -0.1769 1.4155 -0.1043 1.7132 -1.4387 1.4356 -1.6742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008D76500000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.8234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114740551167570336 10411042 1 17836650717467133574 10906281 52 18265636353941409448 11471102 20 18342176665396346528 11578080 2 16986016076499536698 12011746 2 18341621417068204436 12236239 1 16988846064019239903 12403259 415 18260542320722563348 12730499 353 18410017619815833651 12838862 33 18342160190846259152 13402501 40 18334011687970117405 13533116 47 17274827913819022598 13631057 29 17773866688086646471 14341114 176 18260834808000578553 15196674 1 18411138082067128674 15375358 24 18335423465189620931 15788980 27 18411135852788977148 1813 80 12396572984490783042 19489759 90 17095522903145384473 200 152 17918273134583556513 20645477 56 18186801370904713605 20645477 70 18271526403392727366 21033648 29 18337098059837593664 21054139 6 17917136299758972967 21236236 1 18270116954314711823 21267235 1 18411989027585635086 21279426 13 18264768749230906844 21709351 56 18338793515594325103 221357 26 18342172246018008373 23402539 116 18187079585521354727 23557571 272 17386288688411847741 23559900 14 18409445916323508785 29717793 49 17275110505080970492 3004659 81 18040716931881588754 335352 9 18413390943607908150 351380 180 18335420183750184705 3545911 37 18335139787142568173 38695281 34 18201719543937889903 4072396 5 18410283688992676178 4073 2 17967820486842232130 42630746 31 18202285780036722910 4325135 7 18272367616489188247 5104073 3 18408887368684809547 542803 24 17132119043515970113 59755656 215 18334859381185433495 8272917 22 18272654506454171647 9999458 23 18186521025557279454 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 412.91 14.26 2.03 0.84 7.18 0.76 0.01 -4.36 0.11 -1.57 -0.22 0.54 0.04 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 887.316 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 4 5 2 6 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.08 10 -0.18 11 -0.14 12 0.02 13 0.1 14 0.54 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.49 5 -0.56 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 10 11 12 13 rings 6 16 17 18 19 20 21 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 3