160666 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 37 38 39 40 41 42 43 44 45 46 47 48 49 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 27 27 28 28 28 5 6 7 9 20 21 18 37 19 38 22 46 47 26 29 48 29 30 49 30 20 23 24 24 25 23 40 41 26 27 42 19 20 31 21 32 33 22 34 35 36 25 39 26 28 29 43 30 44 45 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 18 3 20 19 31 2 1 19 4 18 21 32 1 1 20 2 14 18 33 1 1 21 2 19 22 34 1 1 27 17 28 29 43 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 37 38 39 40 41 42 43 44 45 46 47 48 49 4.9734 3.0836 2.4784 4.6834 4.6886 6.3725 3.8918 -3.2343 4.9639 -4.3997 -6.5756 -5.9413 -5.0611 0.8834 -0.6564 -0.4133 -3.4463 2.8887 4.3511 2.2089 4.3936 4.6805 -0.3202 0.6312 -1.2553 -2.6767 -4.8907 -5.4591 -5.3923 -5.4507 2.6907 5.0312 2.1064 5.1087 5.653 3.9064 1.5237 5.6114 1.4128 -1.3124 0.3921 -2.9605 -5.2472 -6.5042 -4.8906 6.8139 3.8232 -4.7464 -5.9402 3.031 -0.5131 -3.5284 -3.0873 1.6454 2.7362 3.0183 -1.9455 4.2616 -0.7294 -0.6252 3.319 1.4007 -1.0175 0.4531 -2.9102 0.1967 -2.1913 -2.0698 -1.5649 -0.7153 0.4368 -1.6449 0.2392 -0.7173 -0.8931 0.1852 1.5961 -0.4232 2.0573 -1.6188 -2.1679 -2.2718 -0.6984 0.2944 0.5051 -3.5186 -2.9519 0.9534 -3.3672 -3.4812 1.0199 -0.4789 1.6262 2.3183 3.4666 3.8026 -1.1223 3.6248 -0.424 1.1557 -0.7052 0.8209 0.3637 -1.1795 -1.6261 0.5481 0.4348 -2.4965 -1.8724 1.4095 2.2457 0.4241 -0.207 1.0409 -0.2779 -0.5041 -0.1239 0.704 0.5769 -0.3757 0.5823 -0.0515 0.1869 0.1673 -0.3279 -0.1521 -1.6271 1.2903 -1.4183 -0.9748 1.5348 1.4071 -0.8568 -1.1461 -0.8889 1.0781 -0.2723 1.1588 1.2741 -0.6236 0.4691 -0.4833 -0.75 -1.6629 -2.2112 -3.3257 2.3417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002739A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.5987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18201429282011557119 10638233 991 18413390942922482265 10906281 52 18335711550337264914 12422481 6 17023454373983811948 12616971 3 18338796693828192155 14528608 73 18341890831307412014 14790565 3 18338520738068923825 15081414 286 18040720268449166740 15082195 135 18341320193241373830 15840311 113 18336836269434524029 21033648 144 18186798102054930223 21033648 29 16733259080643501789 21298829 104 18411703218766110872 23081809 10 18272645719257136243 23522609 53 17917728906751463593 23559900 14 18408602544415011170 2748736 6 18337383950351998688 3610482 184 17846788382225704425 394071 54 18113902662750375524 397830 11 17168438158949592897 5104073 3 18040155136536002978 633830 44 18410854318015683307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 530.88 17.25 4.32 1.51 10.23 2.63 0.35 12.63 2.45 -6.87 -0.39 2.45 0.34 -3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 9 24 22 8 17 25 7 18 11 14 13 21 20 6 12 15 4 5 16 27 19 23 10 3 26 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.51 10 -0.65 11 -0.57 12 -0.65 13 -0.57 14 0.05 15 -0.57 16 -0.88 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.54 21 0.28 22 0.28 23 -0.07 24 0.04 25 0.14 26 0.72 27 0.36 28 0.06 29 0.66 3 -0.68 30 0.66 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.37 46 0.5 47 0.5 48 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.57 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 16 cation 1 16 donor 1 17 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 29 anion 3 12 13 30 anion 3 14 15 24 cation 4 1 6 7 9 anion 5 14 15 23 24 25 rings 5 2 18 19 20 21 rings 30 5 5 0 0 0 0 0 1 3