16727381 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 9 7 9 20 7 14 23 14 18 6 8 10 9 11 8 19 12 21 13 22 13 24 25 15 16 26 17 27 18 28 29 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 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 -1.215 0.0384 1.4086 2.71 -2.2784 -2.3908 0.1636 -0.9537 -1.1548 -3.4395 -3.647 -4.6947 -4.7978 2.6348 3.7073 4.9359 5.0528 3.9203 -0.9011 0.894 -3.3812 -3.7483 1.4439 -5.5937 -5.7768 3.6093 5.8005 6.0005 3.9584 2.5975 0.676 -1.2617 0.6654 -0.8285 0.5616 -0.6956 -1.4457 1.3775 -1.6062 1.1713 -0.9988 0.386 -0.5977 -1.2871 -0.6386 0.6612 1.2633 -2.5255 1.2193 -2.6871 2.248 -2.2719 -1.6066 0.8536 -2.3011 -1.1447 1.1862 2.2762 0.2518 0.0572 -0.1377 -0.5629 -0.0628 0.0692 -0.0732 -0.1332 0.1348 -0.1255 0.1379 -0.0568 0.0744 -0.0867 0.4561 0.5138 0.0337 -0.4902 -0.2351 0.1059 -0.2278 0.2401 -0.2247 -0.1059 0.1273 0.8303 0.9324 0.0687 -0.8773 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF3D5500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.7936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410854395377342111 10906281 52 18270136655724583703 11132069 177 18343305838173750727 12107183 9 17687177587394540674 12236239 1 18113616785268240010 12390115 104 17844263830223977017 12403814 3 17894629240993065053 13167823 11 18334292054792472690 13214271 11 18344144791705996487 13533116 47 17531238410293211106 13862211 1 18412822521280991727 13897977 58 18413110567093058237 14341114 176 18335424539205861930 14787075 74 18335138738790791987 14790565 3 17837216978850902609 15196674 1 18410575084668360172 17492 89 18337670798195912906 17802600 8 18411978057648499400 17862501 102 18261106340539273898 18186145 218 17530960289406291946 18522853 276 18410854360959503360 19050596 39 18408603652035888826 200 152 18335417980273686807 20510252 161 18272653394099755521 20715895 44 18046058264442857101 21065198 48 18334574603948441546 21267235 1 18409738364925751758 21652331 79 18410292519155260072 2297311 6 18201450159646824076 23402539 116 18341887506871051063 23557571 272 18059586779673933724 23559900 14 18127128576578415118 26918003 58 17894349998940477242 34797466 226 16845016826207718196 34934 24 18339356375791535991 351380 180 18409165511173027594 3545911 37 18410013226232815518 4214541 1 18409166580240225492 4340502 62 16877951499460189291 474 4 17531815774383509652 5104073 3 18410012130599405002 5283173 99 18042392561400421621 5374978 207 18410289220725644714 537710 114 18411423933415131900 542803 24 17530967990424792822 59755656 215 18272095955375865478 67856867 119 18262235642303269220 77779 3 18409730655680852106 9709674 26 18410581660538324526 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.62 11.04 1.87 0.66 4.92 0.52 0 -0.39 0.48 -0.61 0.05 0.18 0 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 774.083 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 184.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 11 16 14 6 10 8 4 5 13 15 20 2 7 9 17 3 12 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.15 2 -0.54 20 0.37 21 0.15 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 4 -0.62 5 0.03 6 0.09 7 0.21 8 -0.18 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 2 5 6 7 8 9 rings 6 4 14 15 16 17 18 rings 6 5 6 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 9