52446296 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 9 9 8 8 7 6 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 4 -1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 22 23 23 9 12 22 24 21 21 9 13 8 9 11 10 25 26 21 27 28 14 29 13 15 16 17 18 19 30 20 31 22 32 23 33 20 34 35 24 24 36 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 7 8 9 11 29 14 2 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 -1.5693 3.8899 5.1608 -3.5226 -1.924 -0.8377 -0.7059 -1.8669 -0.9906 -3.079 0.5174 -1.632 -1.2016 1.7361 -2.0331 -1.1726 2.2448 2.3842 -1.9949 -1.5706 -2.8244 3.4018 3.5409 4.0497 -1.546 -2.1767 -3.8655 -3.4971 0.6594 -2.3655 -0.8427 1.7641 1.9988 -2.3013 -1.5475 4.0457 0.9534 1.4177 0.4884 -2.5304 -3.8627 0.452 -1.4896 -2.2929 -0.0819 -2.3437 -2.0427 2.2513 1.79 -1.3787 3.5819 2.6944 -0.2739 -1.8526 4.4564 4.0205 -2.9753 0.3568 -1.2216 -0.1169 -3.3196 -1.8765 -2.9394 -1.3398 -3.0905 3.9292 2.3645 0.1047 -2.712 5.4906 4.715 -1.5899 1.8477 1.2359 -1.0002 -1.734 -0.7913 -0.5743 0.9685 1.5239 0.6151 0.5916 0.8367 0.7144 -0.5333 0.3545 0.9149 -1.6169 1.0374 -0.7861 -0.1739 -1.4243 -0.7814 0.5799 -1.2438 -0.5608 1.7448 2.4904 1.0719 0.4502 1.0948 1.8884 -2.598 1.9359 -1.3294 -0.0401 -2.2596 -2.1321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0320445800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.8826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18116435847884191027 10165383 225 17759272620652104088 10670039 82 18119268370653833988 10871710 139 18189638157510920492 11045515 52 18264767851488004103 11477941 20 18194704759333259108 12156800 1 15148768348185332668 12160290 23 18335977567473392289 12788726 201 18334846213016150979 13004483 165 18410005559452902979 133893 2 17398956466924102155 13681431 1 17905328781652659251 14955137 171 18049183329823462835 151778 21 17542518132320519760 15849732 13 18129679607407347155 167882 2 17039498662193348915 17357779 13 18268987768361897938 1813 80 18194410119680470147 20600515 1 17898000489377419234 21304303 282 17686854463798135279 21524375 3 17901952937184047195 2255824 54 17185867299313499409 22907989 373 18334017206918404780 23419403 2 17627202870300451697 23558518 356 18043522811676871811 238 59 17470158163952398789 26353 1 18196079161267304223 3060560 45 17185304349276013431 350125 39 17973453100275291939 495365 180 17468463829335079748 5252454 2 18119262666324970704 532947 4 17402052695715037748 6442390 28 17974587800796912345 6443956 14 17979632660908676177 6913067 236 17915443112166297450 7399639 24 18058442278870439010 7808743 9 18115888325511662964 81228 2 18334584554818155795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.49 6.66 5.58 1.66 7.24 3.02 0.07 -5.87 1.4 -6.23 1.66 -0.56 0.11 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1004.415 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 7 44 52 48 74 39 77 35 67 38 65 60 58 46 68 50 61 66 56 34 36 26 42 45 3 5 71 64 73 33 53 55 70 63 59 51 6 22 62 41 14 43 18 29 40 32 10 75 30 49 31 47 25 4 23 11 69 57 21 19 28 8 37 24 9 15 20 2 76 72 27 12 16 13 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.11 11 -0.18 12 0.04 13 0.23 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.91 22 0.19 23 -0.15 24 0.19 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.9 5 -0.9 6 -0.57 7 -0.09 8 0.14 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 21 anion 5 1 6 9 12 13 rings 6 12 13 15 16 19 20 rings 6 14 17 18 22 23 24 rings 24 0 0 0 1 1 0 0 1 1