7570 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 8 8 7 7 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 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 16 18 17 19 6 7 20 21 8 10 9 11 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 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 -4.3409 4.3383 -4.7635 4.7612 -0.0008 -1.2512 1.2696 -1.8359 1.834 -1.8367 1.8348 -3.0059 3.0038 -3.0068 3.0047 -3.5913 3.5891 -4.5517 4.5493 0.0054 0.0044 -1.3912 1.3864 -1.393 1.388 -3.4534 3.4514 -3.4553 3.4531 -3.0749 -3.0756 -0.7572 -0.758 2.3373 1.5244 1.511 1.1437 1.1434 1.1458 1.1454 0.3841 0.3836 0.3864 0.3858 0.0054 0.0047 -1.9172 -1.918 3.0155 3.0155 1.433 1.4346 1.4365 1.438 0.0951 0.0946 0.099 0.0983 -0.0023 0.0023 0.0008 -0.0009 0 0.001 -0.0009 1.2089 -1.2089 -1.2071 1.2072 1.2087 -1.2088 -1.2073 1.2073 0.0007 -0.0006 -0.0007 0.0007 0.8648 -0.8649 2.1574 -2.1545 -2.1556 2.1527 2.1562 -2.1563 -2.1548 2.1549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D9200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.4537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18267878198569704534 10498660 4 12179841714667342367 10968037 57 18408324393552459779 11796584 16 18192989327555973518 12363563 72 18409733962568553033 12633257 1 15697710497397799785 12824470 246 18271528593989526816 13103583 49 17917161506546901881 13965767 371 12103578462909994616 14123255 52 9223230753916389728 1420 369 18412827967014426550 14848178 5 18410567388087297026 15163728 17 12902085558968944547 15342168 16 9295292729179636489 15352361 1 18410575088968966011 15475509 35 17769656735352106691 17834072 32 9079114466423897182 17959699 21 8430314636631925670 18186145 218 13840253819571747453 18915474 69 18187650244598122492 193927 3 18202010961974230909 20281475 54 18410862057198441636 20645477 70 17967533510207652172 21713013 43 17822002112531949501 22620623 9 17241312591400863085 22646028 28 18410857663446631489 23403322 49 18335983077731874613 23503953 91 15195562429028302633 23503958 8 18271810090119184145 23559900 14 18409439310806485417 27216 239 10663803196621763389 2838139 119 8646495097967906227 316301 35 18411975858720475458 3286 77 18273215313271861040 3472631 163 8358264730875536787 38570 142 13900766636296907266 4028521 119 12179838407711504749 4259306 186 18333733519885778223 44062 13 18260259738329644303 463206 1 18333733532971666827 5104073 3 17846782901098173785 59755656 520 18050561842838399789 76465 3 18410856559639977952 7808743 9 8862649197036995990 7970288 3 18410575084663838947 960060 61 17531525503023503117 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 10.7 2.68 1.25 0.03 2.31 0 9.73 0 0 0 0 -0.46 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 802.716 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 20 32 31 29 9 7 18 4 21 23 24 28 27 25 6 22 8 19 2 5 30 11 10 3 12 15 13 14 26 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.79 19 0.79 2 -0.49 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 -0.48 4 -0.48 5 0.29 6 -0.14 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 3 acceptor 1 4 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings 19 0 0 0 0 0 0 0 1 1