11313837 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 7 7 7 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 7 8 11 10 13 28 12 13 5 6 9 14 7 15 16 8 17 18 19 20 21 22 10 23 24 12 25 26 27 29 30 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 30 -3.1642 2.7873 3.6472 -0.4837 -1.7017 -0.7122 -2.9967 -2.0398 0.7917 2.0005 -4.4303 2.524 3.7778 -0.3871 -1.5884 -1.7698 -0.7096 0.0892 -3.835 -2.9968 -1.9923 -2.1766 0.6978 0.9445 -4.5799 -4.4762 -5.2734 2.6765 2.1713 4.5568 0.4095 -0.0419 0.7662 -0.6697 -1.5691 0.6948 -0.8769 1.3121 -1.3248 -0.4656 1.0342 0.0264 0.7049 -0.5124 -2.5061 -1.8385 0.5898 1.3974 -1.5406 -0.7402 1.5575 2.2546 -1.5364 -2.2909 1.9694 1.2543 0.3826 -0.231 -0.0999 1.173 -0.2779 -1.0631 0.8182 0.2176 -0.0186 -0.4414 0.4115 0.0033 -0.3051 -0.0534 0.1049 1.0923 -0.4884 1.3012 0.5397 -1.0809 -1.5345 -0.1873 0.167 1.5011 1.0726 -0.5409 -1.3781 0.1925 -0.446 1.1776 -0.15 -2.0509 2.1055 -1.0732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ACA2AD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.7112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342174449198574488 11031198 65 17775286045316395150 11132069 177 18408322189770026229 11543360 7 16056584474623636765 12251169 10 17821726135081650876 12932764 1 17917709123530795310 13214271 11 18410854395372086855 13764800 53 18410862061645902867 14144814 61 18186801378671780402 14325111 11 18410011018023571838 14897335 6 18410006611587768127 15219456 202 18272094872257921534 15669948 3 18336823194773229687 15775835 57 18259983773358176376 177051 138 8718825388058543249 17846911 113 18410849945643497849 18186145 218 17274829068616475546 20279233 1 17989205953816692742 20528008 55 18412823569157644077 20645477 70 16988570052409891510 20711983 171 18408041836048798766 20767249 442 18410290298292989288 22485316 2 9079117743626089428 23048698 100 16877661262196280128 23402539 116 18201709678903704804 23402655 69 16917069949369242488 23557571 272 18201168753231672463 23559900 14 18341054034381830406 449060 62 18339928121304963207 474 4 16662344033711178180 6333449 129 18341890818438444599 7364860 26 18196087746801933746 8030462 33 13326856642941885702 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 252.59 7.54 1.41 0.87 0.4 0.21 0.06 -2.72 0.39 0.8 -0.03 -0.6 -0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.641 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 12 15 13 3 9 11 8 6 10 16 4 2 5 17 14 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.81 10 -0.33 11 0.27 12 0.08 13 0.04 2 0.03 28 0.27 29 0.15 3 -0.57 30 0.15 7 0.27 8 0.27 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 donor 3 2 3 13 cation 5 2 3 10 12 13 rings 6 1 4 5 6 7 8 rings 13 0 0 0 0 0 0 0 1 2