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-3.0714 -1.7769 -2.9909 -1.3631 0.64 0.4828 -2.9779 -3.7134 -0.9075 1.4016 -0.9764 -2.2423 -0.1776 0.9337 1.5613 2.0175 2.7486 2.4378 -0.2927 1.1837 -0.4157 0.7787 -2.0186 2.6085 -3.4081 4.6964 2.5304 2.1716 1.0633 4.9694 -1.8715 -0.7504 -0.1715 -4.8641 -4.2751 -4.6974 6.0146 1.2727 -2.3585 2.2342 0.2075 0.1952 -0.0718 -0.051 0.2315 1.2613 0.7832 -1.4917 0.138 0.012 -0.0598 1.0928 -0.0016 0.1224 1.1325 0.4697 -0.1917 2.5591 0.4679 -1.3942 -0.1912 0.5992 -1.4467 0.9629 -0.7574 0.0329 -0.6453 -1.5475 -2.7059 0.862 -1.4828 0.1528 -0.393 0.6513 -0.655 0.6113 2.264 0.0278 1.635 -1.7299 -1.6824 1.4933 -0.0502 -2.1919 0.1698 3.1243 2.6002 3.094 -0.6237 0.824 0.7306 -1.4217 -1.7394 -2.1003 -0.2803 1.1445 1.95 -1.0868 -2.5181 -3.5328 -2.9811 -2.6335 1.7608 -1.4614 -2.5267 -1.0206 -0.6875 0.1494 1.0833 -0.4712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD38C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.5558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18043784646701386288 11115154 58 18335416834377735981 11497681 19 18130511847499013734 11621639 179 17461133502310244533 12047536 79 8573057734120347519 12120059 20 18264788717014153922 12166972 35 18341330084978129625 12342043 65 17702672030414444590 12516196 113 18410570682495959730 12788726 201 17970344810973381360 131258 43 17986418722406231812 13782708 43 18126851487470396702 14068700 675 18272363200898453705 14117953 113 18411699847411176847 14295345 954 18342173418543638843 14674994 50 18190743025343515501 14955137 171 18340483464865983228 15975801 100 16372954510590549205 17492 89 18120374517531107187 17980427 23 17988933262449198201 1813 80 18410020909818564684 18222031 100 18335424560453780062 18365409 1 17827914027815941533 18608769 82 18340487769320038610 18681886 176 18340194297751201451 19303781 99 18195794374892855767 19319366 153 17117756393911117631 23559900 14 18267013033379214835 24771293 8 18413111684613126832 249057 3 18408882924438097293 283562 15 18188768319628381648 3504750 166 18118956993603001322 4149490 64 18192427700938374227 4280585 95 18408597076530766075 437815 12 18408034109371010957 4408954 87 17339866079628737337 4409770 3 18045495310025604725 469060 322 17533513248564841200 508180 173 18040707053420378313 6004065 56 18337106868978619186 613672 6 18260840288732510626 6703917 75 10231473094403146522 9962374 69 18196366138577844383 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.31 15.45 5.28 1.82 5.49 4.98 -0.31 -17.83 0.03 -0.11 -1.32 0.04 0.71 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 58 56 36 12 14 55 59 37 32 25 54 45 51 19 29 48 47 17 42 40 21 7 49 44 11 46 23 52 16 39 50 27 43 26 53 18 8 57 15 10 22 20 34 38 30 24 9 28 13 33 41 6 3 35 4 5 31 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.68 10 0.37 11 0.28 12 0.41 13 -0.15 15 0.2 16 0.12 17 0.16 18 0.57 19 -0.14 2 -0.68 23 0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.14 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.14 35 0.14 36 -0.15 4 -0.84 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.62 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 66 0.15 7 0.37 73 0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 3 15 21 22 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 19 24 25 28 29 30 rings 6 20 26 27 31 33 36 rings 6 5 12 13 14 16 17 rings 36 2 0 2 0 0 0 0 1 1