64944 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 17 17 8 8 8 8 8 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 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 27 22 23 8 15 13 14 15 25 36 26 37 9 10 11 12 16 13 17 14 18 15 19 20 21 24 28 22 29 23 30 27 31 25 32 26 33 25 26 27 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 34 35 36 37 5.2078 -5.2083 -0.0002 -0.0004 -0.0003 4.6897 -4.6907 -0.0001 0.0004 1.2585 -1.259 0.0005 1.1803 -1.181 -0.0001 0.0009 2.5259 -2.5263 0.0013 2.3355 -2.3365 3.6779 -3.6786 0.0016 3.5827 -3.5836 0.002 0.0007 2.6143 -2.6144 0.0016 2.2516 -2.2612 0.002 0.0026 4.4211 -5.4697 -0.0572 -0.0549 0.9658 -2.4245 3.1003 -2.8254 -2.8243 0.342 1.5384 -0.4931 -0.4925 2.6937 -1.8074 -1.8071 2.3366 1.6155 0.0269 0.0281 3.9581 -2.5792 -2.5788 -0.7456 -0.7443 2.8804 -2.0482 -2.0473 4.0439 0.7209 1.0471 1.0485 4.8535 -3.5972 -3.5978 2.9662 5.018 -3.6956 -2.3059 0.764 0.762 1.6535 -0.6085 2.5497 -0.2846 -0.2839 0.33 -0.5661 0.2012 0.2007 0.1947 -0.2732 -0.2732 1.6051 -1.95 0.5184 0.5174 -0.3651 -0.4374 -0.4368 0.3613 0.3606 -2.5453 -0.1186 -0.1184 -1.7575 -2.5636 0.886 0.8843 0.2459 -0.8113 -0.8094 -3.6286 -2.2389 -0.6261 -0.0176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18271814511222840803 10165383 225 16756104488115777828 11045515 52 18260831479390062990 11640471 11 15949615496629137173 12035759 4 18119561866457314452 12788726 201 17896879859369023074 13004483 165 18262795159955205386 13132413 78 18342741861654509021 13140716 1 18271528602258246987 133893 2 17900535988997803823 13681431 1 18188502396243043612 14790565 3 17908422807579618608 14840074 17 17826224383871620516 14955137 171 18194428755274171914 1601671 61 18411420652065080611 17357779 13 18266155310723958559 17980427 23 17989207071009414943 17980427 26 17197680907356572489 1813 80 18187365445353732386 18336668 15 18338797934867830505 18785283 64 17900550278422660299 20600515 1 18411990173308526310 20642791 178 17974575998047330564 20739085 24 18264203789253935328 22907989 373 18190744116211545644 23366157 5 18045497783884354579 23419403 2 18125975347520250901 23559900 14 18119238713472027235 25222932 49 15113621591668136079 283562 15 18263643974759002698 350125 39 18268713999374187347 4409770 3 17974273344734628663 469060 322 17678191403209154032 497634 4 18128268805133804582 6443956 14 18411982502786552995 7364860 26 18053944236413849715 81228 2 18118986697026770154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 530.04 7.32 4.92 1.61 0.01 3.86 0.03 -8.09 -1.58 0 1.73 0 2.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 -0.14 11 -0.14 12 0.09 13 0.08 14 0.08 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.17 5 -0.57 6 -0.53 7 -0.53 8 0.71 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 8 9 12 15 rings 6 10 13 17 20 22 25 rings 6 11 14 18 21 23 26 rings 6 4 8 10 11 13 14 rings 6 9 12 16 19 24 27 rings 27 0 0 0 0 0 0 0 1 5