42555439 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 16 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 6 8 10 20 12 21 7 8 9 11 13 7 16 17 14 10 22 12 14 23 15 15 24 25 26 18 27 19 28 19 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 5 23 14 8 25 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 31 32 33 34 35 36 -3.1082 2.2186 4.0454 -1.2611 1.5322 -3.4242 -2.3162 -1.5675 1.4574 2.3003 0.6427 3.218 2.45 -0.7353 3.2929 -4.57 -2.3591 -4.5865 -3.4965 1.3126 4.9545 0.753 1.1484 2.5184 -1.2165 3.9801 -5.4247 -1.5126 -5.4637 -3.5272 1.3653 1.5896 0.2873 5.5336 5.67 4.427 -1.7929 1.3826 1.5831 -0.624 -1.7112 -0.1912 0.2713 -1.7349 -0.7033 0.4048 -2.8827 0.5051 -1.611 -2.8717 -0.5029 0.5991 1.5712 1.8815 2.3633 2.4547 1.6091 -0.7736 -3.8432 -2.3892 -3.8437 -0.4919 0.2295 1.9576 2.5096 3.3636 3.1537 2.9855 2.0791 2.5348 0.7812 1.649 -0.7439 -1.8698 0.2143 0.6249 -0.0479 -0.1893 0.5272 -0.0036 -1.0092 -0.9249 -0.1367 0.1207 0.9978 -0.1151 1.0821 -0.3746 1.0765 0.1792 0.8957 -1.6166 1.3132 -1.8354 -0.2087 1.7542 -0.2179 1.921 -0.9329 1.637 0.0473 1.319 -2.4557 -0.7003 -1.5374 1.2304 1.2647 2.2723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0289582F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.8368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18113612344815589738 10498660 4 18273497875017339073 10646746 165 18343585157235127826 11370993 70 18413385436426158377 11640471 11 18408608075572778255 12173636 292 18342458128089717727 12633257 1 18267007385201704840 12788726 201 17830187048925391319 13140716 1 18336829671663098579 13583140 156 17240487983782000947 13965767 371 18189611653320562328 14739800 52 17984114202053663336 14767858 380 18199728363672876647 15003188 8 18261663792687097845 15209294 21 18337943610697347322 17492 89 18411138017880892503 17810953 82 18122914122966199153 1798214 55 18412269410812386593 192875 21 18192141822638399095 20715895 44 18047462328164964309 20739085 24 18041275483540696006 21665062 11 18040720216787745630 21864079 5 18411703183778111755 22749437 52 18411703145313050313 235170 7 15195275409539015313 23557571 272 17916868053054550031 23559900 14 17917148269780085238 3472631 163 17988641861750526633 38570 142 17315102045523388068 469060 322 18195264410598679691 474 4 18261116214743089699 5048184 11 18412550890063147545 5104073 3 18336268942703369275 513202 73 17170370946405279898 6328613 192 18336273409954562196 7064713 232 18410846672994709784 7808743 9 18270676588383841800 9981440 41 18411412951178962706 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 419.3 9.01 3.27 1.31 0.74 0.75 -0.31 -6.04 1.95 0.43 -0.14 -0.91 -0.67 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 899.606 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 17 26 25 23 12 20 7 8 24 35 29 1 4 28 10 15 3 27 22 36 37 16 6 30 31 19 5 13 34 32 21 18 11 33 14 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.08 11 -0.18 12 0.08 13 -0.15 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 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 4 -0.57 5 0.03 6 0.04 7 0.23 8 0.33 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 5 9 10 12 13 15 rings 6 6 7 16 17 18 19 rings 21 0 0 0 1 1 0 0 1 1