148107 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 43 44 45 46 8 8 8 7 7 7 7 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 18 19 19 20 20 21 22 22 23 23 23 24 25 25 26 26 27 16 17 28 11 12 16 18 21 38 24 25 28 28 45 46 9 10 12 13 10 11 29 30 31 32 33 14 15 34 17 35 17 36 18 19 20 37 21 22 26 23 24 25 39 40 27 41 42 27 43 44 2 2 2 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 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 8 9 10 12 13 3 1 9 8 10 11 29 3 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 43 44 45 46 2.1043 6.9911 -6.9727 2.5368 -0.4038 -5.4613 -7.7295 4.4602 3.2785 4.1417 2.0462 3.9358 5.7428 4.7342 6.5994 1.7 6.1821 0.2682 -0.6376 -1.9094 -1.737 -3.2007 -3.6604 -4.2666 -5.1538 -2.7946 -4.0745 -6.7193 3.2672 3.7537 4.7573 1.5068 1.3742 6.036 4.4043 7.579 -0.4113 0.0158 -3.4895 -3.1491 -5.7629 -5.4237 -2.6291 -4.8847 -8.6807 -7.5776 -2.1543 -1.8272 0.8478 0.0046 -0.2629 0.0185 0.3058 1.3175 2.1812 2.4791 1.3433 -0.0294 1.3414 -1.1019 0.3108 -1.0508 -0.936 -0.7643 -0.9306 -0.5138 -0.0999 -0.4409 -0.8179 0.035 -0.495 0.3785 0.4415 0.4199 2.8567 2.2726 3.3708 1.2143 1.7639 2.2416 -2.1062 0.3456 -1.3101 -0.0426 -1.8815 -0.2218 -1.3862 0.2675 0.6933 0.8125 0.5725 -0.0381 -0.8378 -0.0363 -0.9898 -0.0741 -1.5608 0.5877 1.0778 0.272 0.55 -0.6428 0.3707 -0.0252 0.9619 -0.1378 0.9075 -0.4746 0.2001 -0.478 0.5443 0.0648 -1.2586 0.6103 1.9889 -0.1677 1.9388 -2.0479 -1.4807 0.1375 1.3904 -1.6338 -0.5967 1.3148 -0.3837 1.4945 -0.3618 1.3674 1.5318 -2.4536 2.1819 2.751 2.129 2.6783 -3.0736 -2.0975 0.8461 2.0187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002428B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.0039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.082 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968093162027019176 10319926 262 17385439938133292920 10411042 1 17911242716309589366 10688039 33 18261110755914029348 11045977 3 18040719194585438377 11089746 13 16845570932833857985 11524674 6 18260548931184069563 11545043 162 17530681017932141164 12236239 1 17346875663285311174 12403259 415 17894622652043624212 12516196 113 11169910589293957878 12616971 3 18060415837284966196 13167372 99 18059860532204877472 13782708 43 17967817171317734402 14170010 4 18413105053093573982 14294032 229 16271382798430431993 14341114 176 17822292409408688524 15131766 46 18051693544491665893 15142383 8 18408601462056469488 15183329 4 15698006244619562752 15348495 7 17968100888087538177 15419008 47 17894628136759741652 15475509 35 16733527366134518488 1577012 14 17704068534081149988 17844677 252 17095241436632384924 18222031 100 12685083817959492678 18335252 114 18202271494400723773 18608769 82 17313106367146434914 18927931 339 16950000353108138275 20511986 3 16845277342260742200 21033648 144 18057871623519186148 21033648 29 18187630440688985100 21033650 10 15553351218447459906 21150785 3 13398629463657922305 21267235 1 18340487769457350934 21344244 181 13045939059183247448 21781055 127 17314527932986854541 21792961 116 18115306675697837718 22122407 14 18130238124579784641 22956985 138 14348010368190349248 23035841 295 15357696387958673041 23516275 137 13046501956837912433 23559900 14 17240205412982175975 23569917 315 17275109435360484055 23569943 247 17701265711951025830 2838139 119 17989203746715641065 3178227 256 18335138679431591034 3383291 50 16154001239842458113 3472631 163 16271926068933593736 34797466 226 16732990821529327502 397830 11 18042695068446423547 4073 2 18187650262021215362 5104073 3 18198612414999777162 5265222 85 17241064188289866698 57724786 102 18264486355469350460 59755656 215 17530682078420168986 59755656 520 18343576361411670655 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.69 19.63 1.71 1.5 6.82 0.42 0.02 1.46 -5.27 -2.99 0.04 1.99 -0.03 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 11 9 19 22 15 18 8 23 3 13 6 21 7 20 5 4 12 14 16 17 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 -0.2 11 0.4 12 0.07 13 -0.19 14 -0.14 15 -0.14 16 0.71 17 0.54 18 -0.24 19 -0.15 2 -0.57 21 -0.15 22 -0.14 23 0.14 24 0.12 25 0.3 26 -0.15 27 -0.15 28 0.69 29 0.1 3 -0.57 30 0.1 31 0.1 34 0.15 35 0.15 36 0.15 37 0.15 38 0.27 4 -0.47 43 0.15 44 0.15 45 0.37 46 0.37 5 0.03 6 -0.48 7 -0.8 8 0.08 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 7 donor 5 5 18 19 20 21 rings 5 6 22 23 24 25 rings 6 20 21 22 24 26 27 rings 6 4 8 9 10 11 12 rings 6 8 12 13 14 15 17 rings 28 2 0 2 0 0 0 0 1 4