6508 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 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 7 21 10 22 11 23 12 24 13 25 13 8 9 13 10 14 15 11 16 17 12 18 12 19 20 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 8 18 2 1 11 3 12 9 19 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 -1.0059 1.9533 1.3534 3.2527 -2.5129 -3.3733 -0.9794 -0.1946 -0.3827 1.3029 1.1226 1.8803 -2.4164 -0.3299 -0.5791 -0.8921 -0.5449 1.4993 1.5159 1.8555 -1.3045 1.5789 0.9636 3.6015 -3.4453 0.698 -2.2704 2.0435 0.1947 -0.7764 0.1223 0.0864 -1.2259 1.0662 -1.0039 1.283 -0.0475 -0.1699 -1.8066 -1.8677 2.0349 0.7031 -0.6299 1.8898 -0.5341 0.0363 -2.8506 1.5668 0.7969 -0.9538 1.4748 0.3647 0.5511 -0.27 -1.3689 0.541 0.1909 0.2469 -0.8299 0.4706 -0.6353 -0.5754 -0.1605 -0.6755 1.0511 -0.7413 -1.8524 1.482 -1.4585 -1.5586 2.1219 1.0495 1.3025 -0.9491 -1.6165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000196C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.9952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.985 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17620762682413741962 12897270 3 18261386784475816255 12932764 1 18342174475279601773 14128692 85 18201150044258958047 14817 1 9101310776053140960 15775835 57 18410300228236324357 16945 1 18336819870441675151 20201158 50 17894633642796479402 21040471 1 17901956566526338076 23235685 24 17895196652916385740 23419403 2 15369435792004227578 23552423 10 18341327911381708405 241688 4 17973160621766143136 2748010 2 18045210549303239574 29004967 10 18040159508733321761 5084963 1 18263369246758571876 528886 8 18260265265504122137 53812653 166 18336267941680362048 63268167 104 18408606928795177363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 232.32 3.98 1.71 1.03 1.2 0.22 0.02 0.41 -0.29 -1.13 0.15 0.41 -0.13 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 475.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 8 7 6 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 10 0.28 11 0.28 12 0.28 13 0.66 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.57 7 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 13 anion 6 7 8 9 10 11 12 rings 13 2 2 0 0 0 0 0 1 1