2895 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 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 7 20 21 3 4 6 8 12 9 13 6 7 22 23 24 25 26 10 14 11 15 11 27 28 16 29 17 30 18 31 19 32 18 33 19 34 35 36 37 38 39 40 41 42 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.9706 0.1776 1.5583 -0.2189 -2.2013 -0.7721 -3.1334 2.2286 0.0618 1.615 0.6971 2.2251 -0.8575 3.5374 -0.3417 3.5281 -1.2361 4.1829 -0.9816 -3.8326 -3.266 -2.3223 -2.5456 -0.5016 -4.1696 -2.897 1.984 0.3921 1.7355 -1.0386 4.0738 -0.1554 4.0291 -1.7235 5.1963 -1.2779 -3.5944 -4.8954 -3.6686 -4.2391 -2.4917 -3.2817 -2.1775 -0.1813 -0.663 1.232 -0.7192 -1.0785 -1.8627 -0.4014 1.9091 0.2973 1.276 -1.3659 1.9209 -0.8873 3.2496 -1.8266 3.2543 -1.5905 3.9177 -3.2976 -1.0055 -0.5769 0.2018 -2.1243 -1.5845 -2.7466 -0.0128 1.6841 -1.5585 1.4421 -0.7174 3.7933 -2.3694 3.7747 -1.9517 4.9556 -4.1861 -3.066 -3.5715 -0.5605 -0.2369 -1.2842 0.5901 -0.6414 -0.4118 -0.4487 -1.2235 -0.9669 -0.8248 0.7986 0.7536 1.9413 1.9223 -1.4329 -1.4971 0.9695 0.8885 -1.2504 -1.3498 -0.048 -0.1557 0.9709 1.4159 -2.3055 -0.749 -1.1051 -1.0587 -1.4321 2.9182 2.8852 -2.3853 -2.4569 1.9013 1.813 -2.0464 -2.1689 0.1002 -0.0354 0.3756 0.836 2.0191 1.1776 1.3424 2.4768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B4F00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.9558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 13753346066595804854 11244481 83 17681556157945860995 121448 382 17836633133116006468 12714826 92 18270967830227303878 12716301 132 18052513505297550976 12788726 201 18115600248436540419 13140716 1 18410857659404702989 13681431 1 18191585461381230405 14955137 171 17836375113308873728 16945 1 18195240018893699740 17357779 13 18129074802279552045 17980427 26 13645930553398403484 1813 80 18339935907880581159 20600515 1 17825354540549064445 20645476 183 17833263121750681980 20739085 24 18127124410428067488 21330990 113 17913509955638166057 21452121 99 18049705339921160704 22182313 1 17703208643633057738 23419403 2 17917695899199715417 23557571 272 18339910520945839076 23559900 14 17270020707591785310 2748010 2 17627185157876512736 3380486 145 17844782941050023126 35225 105 18046624508482590257 3759504 43 17835525916638524852 4409770 3 18195807371199194383 4921388 177 18122345684012353494 576247 118 18409727399937236831 59554788 281 17404839476929010642 6992083 37 17774719865627143543 81228 2 18266451023443493077 9981440 41 17268871764673430458 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 427.19 5.85 4.31 1.83 2.31 3.02 0.32 -7.14 0.54 -4.46 -0.02 0.05 0.16 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 922.623 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 10 3 4 6 9 8 12 1 2 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.81 10 -0.18 11 -0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.06 20 0.27 21 0.27 24 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 0.14 6 -0.29 7 0.27 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 6 3 8 12 14 16 18 rings 6 4 9 13 15 17 19 rings 7 2 3 4 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 1