65712277 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 13 13 14 15 15 16 16 16 17 18 7 7 9 17 22 17 18 27 12 9 11 13 15 12 14 16 12 19 14 20 21 18 23 24 25 26 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 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 -4.1634 -3.8075 3.7433 3.7906 -2.1102 -4.011 3.3648 0.1159 -1.3243 2.8383 1.0591 2.4203 0.5339 1.8951 -1.8526 4.2889 -3.4762 -3.305 0.7376 -0.1869 2.2029 -1.6629 -1.2636 4.8026 4.7635 4.4398 -5.0098 1.6561 -2.2604 -1.0233 -2.0516 1.002 -0.3039 -1.1417 0.4048 0.108 0.9681 -0.4934 -0.2118 1.5848 1.8663 -0.9921 1.3003 0.8461 -1.2585 -1.413 2.2949 2.7899 1.8206 -1.711 0.5376 1.3752 2.2604 -0.4542 -1.3692 1.0514 -1.8387 0.1003 -0.5646 -0.1645 -0.6495 0.25 0.1268 0.4821 -0.2492 -0.1333 0.8653 0.9815 0.6841 0.6224 -0.7458 0.5507 -0.7353 1.2635 1.4645 -0.9678 1.2433 1.2169 -0.3615 1.1282 -0.2755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EAB09500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.795 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18337100267724966641 10922523 26 18338231669405436805 1100329 8 16897924965153952681 11405975 8 18409448050969370513 11471102 20 18202559588343809616 11543360 7 17603883220612080606 11796584 16 18041839498551438226 12236239 1 15697723700475557401 12363563 72 17987528017769151494 12707595 3 18201725033179887206 13134695 92 17704065196733721328 13140716 1 17915750769310916264 13296908 3 18412265046935781355 13544592 145 18335416807826762445 14252887 29 17703796912128661706 14386348 63 18410855490319592049 15219456 202 18412260661863875361 15375358 24 18411409640069796152 15653759 3 18334296491604088961 17834074 16 18410293648467869483 18186145 218 18409735040694625553 19026448 4 18409446998712906133 19049666 15 18410570678243041305 19141452 34 18196942278465314227 200 152 17489582381619571177 20279233 1 18409726287487940264 20645477 56 18187358840332613949 20645477 70 17988921158751082966 20871999 31 17895204306637765047 21065201 7 18040428897614059019 221490 88 18411142463044501514 22943178 12 18410288151067862769 23402539 116 17676754461992469400 23526113 38 18270948094609959833 23557571 272 18187361073188184605 23559900 14 18336260150926126698 2748010 2 18412539946354575977 474 4 15839556371221344248 5104073 3 18412544305740964689 5161694 15 18410849937074675421 5281201 14 18408324405989196285 6049 1 18409452526647221481 77492 1 15769779091126697161 81539 233 18270961371044850860 90316 7 14333137338382976195 9709674 26 18337668715193958499 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.01 8.81 2.03 1.13 1.63 0.29 -0.27 1.4 -1.16 -0.35 0.22 0.09 0.04 2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 6 4 12 7 3 11 2 10 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.14 11 -0.15 12 0.13 13 -0.15 14 -0.15 15 -0.14 16 0.14 17 0.69 18 0.62 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.37 23 0.15 27 0.37 3 -0.52 4 -0.52 5 -0.54 6 -0.49 7 0.91 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 9 15 17 18 rings 6 8 10 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 35