39450 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 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 3 6 7 8 9 23 4 16 17 5 9 8 10 11 18 19 12 20 21 13 22 14 24 25 26 27 28 29 30 15 31 15 32 33 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -2.4266 1.3211 -1.301 -0.0716 1.226 -2.1568 -3.6509 2.0809 0.0189 1.7571 -3.3413 -3.972 3.4457 3.1204 3.95 -1.4682 -1.143 -1.94 -1.2966 -3.5776 -4.5175 -0.7218 1.6743 1.1269 -3.7031 -4.1721 -3.0376 -3.9067 -3.3297 -4.9994 4.0924 3.5356 5.006 -0.0248 -1.7946 0.7244 -0.0936 0.3125 -0.4734 0.7809 -0.773 -1.3936 1.5029 -1.2535 1.1852 -0.727 1.5633 0.4643 1.0248 1.6466 0.3696 -1.1494 1.6713 0.2021 -2.072 -2.7081 2.3704 -1.9989 -0.6078 -1.7976 0.3378 1.9934 1.5642 -1.5822 2.479 0.5331 -0.006 0.8597 0.5233 0.5523 0.1328 -1.3755 0.0269 0.3363 0.9937 -0.4022 -1.9125 1.4529 0.0304 -0.713 -0.4992 1.5639 -0.0505 -2.0443 -1.4173 -0.6099 -0.3067 1.3943 1.1091 -0.5756 -1.1957 -2.2138 -2.8146 2.1443 1.8161 1.5026 0.1964 -1.1258 -0.7476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009A1A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.3554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343860004829614766 10751810 167 17775566455220220735 11471102 20 18187085022754818008 11543360 7 17346319362078491860 11796584 16 16415208823717452126 12236239 1 18343582923931313721 12500047 106 16845570872983825573 12932764 1 18271515429856761513 13296908 3 14692567749436936463 13296909 8 12252174186907834167 13538477 17 18060412496016700401 13705890 14 16415483778912668676 14115302 16 17203333273295889829 14911166 2 18260843574840953254 15219456 202 16877939404183397611 15279307 12 18201998785911187087 15342168 16 17822871890654478077 15775835 57 18411141337499358389 16752209 62 17488724758413383247 16945 1 18113611266546494682 17844478 74 17022626347059311421 18186145 218 18187082866855198398 18219364 16 17458341978750321181 19026448 4 15140957331681797730 19422 9 18272367585722634655 20281407 28 13542467570239689796 20645476 183 18131350791655055191 20645477 70 17822843178824393323 20871999 31 17274821393377815085 21499 59 18186800322326142438 21639500 275 18114455742915961876 231179 274 16733254720956355300 23402539 116 18413388739799217484 23402655 69 18410856533960079044 23557571 272 16773223097822519498 23559900 14 14418398937572897586 23598291 2 18270111310558412143 25 1 18113620084124844282 2748010 2 17971487431752233714 3082319 5 18272081725478650871 474 4 18261959647203700652 53748568 43 18343299262810909727 633830 44 18335712645363904628 77492 1 18343295955443362147 81228 2 16809558800272380042 8272917 22 18120944910693883915 9981440 41 17479440688097242504 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 7.39 1.63 1.35 1.74 0.07 -0.27 -1.6 -1.21 0.04 0.01 1.15 0.33 -1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 629.148 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 14 6 16 4 7 13 5 9 3 15 10 1 11 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.81 10 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.03 22 0.15 23 0.27 24 0.15 3 0.45 31 0.15 32 0.15 33 0.15 4 -0.18 6 0.27 7 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 cation 1 2 cation 1 2 donor 5 2 4 5 8 9 rings 6 5 8 10 13 14 15 rings 15 0 0 0 0 0 0 0 1 1