6476411 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 18 18 20 20 20 21 21 21 10 19 8 20 14 21 19 6 7 9 11 22 12 23 11 12 16 24 13 15 25 26 14 27 18 17 28 17 29 30 19 31 32 33 34 35 36 37 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 9 5 24 16 17 29 1 1 15 10 28 17 30 16 2 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 1.6771 -4.8372 5.794 1.9425 -2.9295 -3.7679 -2.7177 -4.2088 -2.2487 2.2806 -4.412 -3.3616 3.6102 4.4407 1.348 -0.9176 0.0173 3.9086 2.4412 -4.5851 6.526 -3.9335 -2.0767 -2.8982 -5.0706 -3.1624 4.0794 1.7643 -0.5179 -0.3805 4.4581 -3.531 -5.1642 -4.9387 6.3752 6.3569 7.5878 0.3994 2.2259 -0.0997 2.6487 -1.4234 -1.1936 -0.4544 1.0241 -2.7242 -0.8744 0.0383 0.7777 -1.0253 0.1408 -1.9609 -2.8968 -1.7951 1.3628 1.5328 3.1889 1.1084 -1.9534 -0.633 -3.5951 0.2245 1.4967 -1.9993 -2.9603 -3.9037 -0.7959 2.2924 3.4857 4.0841 2.8407 1.6111 1.7721 0.839 0.0698 0.2988 -0.017 0.2649 -0.0412 1.0376 -1.0087 0.1863 -0.1629 -0.0484 1.1521 -0.8942 -0.0763 0.0179 -0.1337 -0.1922 -0.1051 0.1317 0.1616 -0.7236 0.0826 1.7968 -1.8682 -0.1985 1.9961 -1.6814 -0.1668 -0.2417 -0.2742 0.0282 0.2082 -0.7456 -0.4744 -1.7 1.0454 -0.7737 0.0481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062D27B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.4886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17975697512819022239 11370993 144 18262516992124288463 12107183 9 18191012414250470554 12596602 18 14924233771261726614 12633257 1 18263349322442267343 13402501 40 18337390448653127381 14251764 75 18054797183023951009 14466204 15 18410568522649545698 14790565 3 18192715768610463804 15081414 286 18272664428482518868 1601671 61 18412262865947008726 17834072 32 18411982417077150075 20621476 66 18410860975425624876 21054139 6 10879997965258483284 21279426 13 18342182116348343902 21421861 104 17895741891374576066 21864079 5 18411413986740379183 22182937 141 18412267263661470371 23227448 37 18342176678888117943 270888 7 18339359644050677637 27216 239 18334580148862458227 350125 39 18340207504939043083 474 4 18197775506214654007 5081480 168 17199421137994391167 508706 21 18339350963631362273 5104073 3 18113898225943703050 6328613 192 18262802994861815788 7226269 152 18059857277146954128 7808743 9 18410290311420750787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 13.41 3.33 0.85 10.82 0.53 0.03 8.22 1.04 -3.22 -0.35 -0.9 0.03 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 7 17 20 3 19 14 12 16 9 4 8 15 5 10 13 18 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.71 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 0.08 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 10 13 14 18 19 rings 6 5 6 7 8 11 12 rings 21 0 0 0 2 2 0 0 1 1