5161709 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 8 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 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 18 19 20 20 20 21 21 21 17 20 14 33 14 6 8 11 7 8 9 7 10 14 22 12 13 15 23 16 24 17 25 18 26 16 27 28 19 19 29 30 21 31 32 34 35 36 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 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 28 29 30 31 32 33 34 35 36 4.2289 0.3856 -1.685 -2.4835 -0.4443 -2.5295 -1.2772 -1.207 0.9421 -3.7735 -3.5887 1.9238 1.3103 -0.9237 -4.842 -4.7588 3.2716 2.6581 3.6386 3.932 5.2222 -0.9542 -3.8675 -3.4602 1.6109 0.5587 -5.7982 -5.6435 2.9441 4.6869 3.2843 3.4436 0.6043 5.0325 5.9116 5.7297 -0.3316 2.0606 2.9451 -1.0543 -0.4901 0.2864 0.6512 -1.5221 -0.6527 0.9662 -1.7447 -0.4107 -1.0529 1.9621 0.3019 -1.0996 -0.5687 -1.2108 -0.9687 0.6432 1.2902 -2.551 2.011 -2.7878 -0.1266 -1.2447 0.8 -1.5939 -1.5218 -1.0929 1.44 0.1522 2.963 2.0377 0.5376 1.7743 0.9788 -1.22 -0.9086 0.4508 -0.2666 0.0808 -0.3652 0.2362 -0.5984 0.2262 0.9492 0.3635 -1.8834 -0.8359 0.707 1.0841 0.0407 -2.2062 -1.2442 1.9773 2.4339 0.4611 -0.0462 1.2118 1.3652 -2.6458 0.8256 1.4664 -3.2067 -1.5016 1.5905 2.8262 -1.5365 3.2093 2.8305 1.5928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004EC2ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18263629681418409282 10369192 42 17773873289530475312 11132069 177 18410862036192642383 12236239 1 16950857937511993310 12553582 1 18114758091692525179 12596602 18 17168136850251882536 12633257 1 18337658828411456216 12892183 10 18042666365797162946 13083527 12 17837200842278326743 13140716 1 18261691354077363281 13583140 156 18196632039823232882 13675066 3 18130516279414541979 14081887 123 18335135345829938153 14178342 30 17605261883839752538 14251764 38 16126988295678025457 14341114 328 18041553754471843144 15342168 16 17131826616609992632 15475509 35 16444205273277678289 16752209 62 17968669198518723973 16945 1 18189068512135865117 17349148 13 16732986401174523634 173720 79 16806727257937805717 18222031 100 18336837471750839543 18681886 176 17970090966117696862 19784866 240 15285631063206595794 200 152 15285359517830289127 20028762 73 18195548080573632419 204376 136 16917065594209289230 20600515 1 18261674873754968633 21033648 29 18131075918043039851 21069387 34 14634869721549769410 21304303 282 17028207378093552389 21486144 27 17489587853096891126 23366157 5 17243875750663472501 23402539 116 18335427841740482799 23532345 42 18408328799851158831 23557571 272 18337682909849797580 23559900 14 18264781960524182670 2748010 2 17467366525947566173 3004659 81 17022911146119487739 3009799 131 18261937623365371967 31174 14 17560529382903583534 3411729 13 18045513163930445044 394222 165 16662639776473774212 474 4 16487249993721480570 5104073 3 18043831964318915889 573450 72 17530686498347425171 5902787 121 18041856128405916343 6049 1 18128827356497415428 621550 34 18131633361458023062 633830 44 15338855152273154975 77492 1 16878239575216194526 81228 2 18118708538039034117 8272917 22 15841285743749944079 90316 7 18041276578182531981 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 9.81 2.09 1.88 0.78 0.4 -0.38 2.76 5.89 1.96 -0.49 0.27 0.65 3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.237 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 22 9 11 5 19 18 13 27 10 23 4 20 16 28 21 7 3 24 15 26 12 25 2 8 17 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.11 11 -0.18 12 -0.15 13 -0.15 14 0.81 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 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 -0.57 30 0.15 33 0.5 4 0.33 5 -0.05 6 -0.2 7 -0.09 8 -0.3 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 14 anion 5 4 5 6 7 8 rings 6 4 6 10 11 15 16 rings 6 9 12 13 17 18 19 rings 21 0 0 0 0 0 0 0 1 1