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-1.6139 -1.6754 -1.7701 2.0973 0.7346 0.7669 -0.5649 2.1437 -0.4075 1.2913 2.5106 1.9638 0.5525 1.386 1.1451 -1.3132 0.7218 0.7387 -0.9539 -1.0866 -1.4891 -1.5619 -3.1861 -3.2532 -3.8228 -3.6493 3.1158 3.4182 -4.7753 -3.4885 -1.6331 1.8309 2.8696 -2.7939 0.6568 -1.6546 5.2792 5.0802 5.0703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4E1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 73.415 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18127122195222014031 10842077 115 17341786964853547130 11763715 3 18041555815976933352 11991303 11 17762354517142597957 12128747 34 16486139353479812139 12160290 23 17977110050295808480 12788726 201 18115878394966610304 12977781 61 17553456126055755898 14114206 34 18042425563522324994 14117953 113 18267303128846944553 15324884 4 17414975991075034064 15484559 13 17974290134268755716 15815584 197 18047154657844943064 1813 80 18412544314415359401 21716022 299 18124622982688997757 22440779 20 17273990038503228352 23559900 14 18200037386184805099 4017518 198 16607137116477590850 5223283 242 17971443352888120597 550186 83 18340757222161834186 613672 6 18271509949499460935 6700243 42 18197792015815693846 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.76 13.64 8.17 3.72 6.78 20.05 -1.62 -21.09 3.27 0.86 3.11 -8.79 -4.44 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1423.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 23 15 37 30 52 20 7 16 44 47 42 32 45 48 22 26 46 31 25 18 6 10 29 39 12 51 21 34 8 4 24 14 13 33 50 11 38 5 27 41 43 49 36 19 28 40 35 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.9 15 0.27 16 0.27 17 0.27 18 0.14 19 0.27 2 -0.9 22 -0.14 25 0.27 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.27 54 0.36 60 0.36 77 0.15 78 0.15 79 0.36 80 0.15 81 0.15 82 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 20 23 24 26 27 28 rings 6 22 29 30 31 32 33 rings 6 4 5 6 8 9 11 rings 6 4 5 7 8 10 12 rings 6 4 6 7 9 10 13 rings 6 5 6 7 11 12 13 rings 34 2 2 0 0 0 0 0 1 1