5284469 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 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 13 13 14 15 16 16 17 17 18 18 9 11 12 12 13 14 16 17 10 12 13 15 16 17 12 14 15 14 19 20 18 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 1 10 12 13 3 1 11 2 12 14 15 3 1 13 5 9 14 19 3 1 14 6 11 13 20 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 -0.2918 1.9805 0.3731 2.6465 2.1784 1.382 -2.6635 -3.5172 0.1184 -1.1663 1.0448 1.026 0.9598 1.6437 -0.4604 -1.8788 -2.2955 -1.0795 0.3625 2.732 -1.2464 -2.66 -1.9649 -2.7931 -2.111 -0.5034 2.2796 -2.5509 -1.0343 0.3781 2.5743 -0.5531 2.1982 -1.2083 0.8933 0.0729 -1.0613 -0.1922 1.2753 -0.0724 -1.2421 0.6898 -0.1045 -2.3424 1.6792 -0.0092 0.8748 0.046 -0.5729 0.8138 -2.4182 -3.236 -1.4905 -0.0119 -2.6041 -1.7036 0.6133 2.8643 0.7788 -0.39 -0.4738 0.0194 0.1227 -1.1653 0.8149 1.1698 0.3902 1.2501 -1.0258 0.8414 1.6248 1.0597 2.1174 1.6653 -1.947 -1.3445 1.1404 1.0634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A27500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 103.6618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18197793119221335934 10948715 1 17979907534156902753 12423570 1 17185888731200221970 12491281 212 17898039981696488916 13024252 1 12689531337961814232 13132413 78 18124882248446939728 144361 1 18059019504572394239 14817 1 14467757208265186379 15881359 60 17620701350243597729 16945 1 18341337781000367834 20511035 2 17773857732219250067 21524375 3 17844245348663119656 22344851 12 15050628182083308365 229495 10 11882290520896661368 2334 1 18334584507779191439 23419403 2 17556827301050411130 2748010 2 18114733867960541583 528886 8 17899163566362731717 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 3.73 2.75 2.25 2.18 0.44 -0.05 0.14 0.02 -0.25 -0.21 -1.03 -0.21 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 742.527 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 7 8 6 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.29 10 0.14 11 0.43 12 0.58 13 0.29 14 0.29 15 -0.28 16 0.29 17 0.29 18 -0.3 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 9 10 11 12 13 14 15 rings 18 4 0 4 0 0 0 0 1 1