4485 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 8 8 8 8 8 8 7 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 1 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 17 24 18 25 17 18 8 8 13 14 27 15 10 11 12 26 13 17 14 18 15 16 19 20 21 22 28 29 30 31 32 33 34 23 35 23 36 37 38 39 40 41 42 43 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 3.0193 -2.544 2.8065 -1.9511 -2.9767 -1.4114 1.6882 -1.9741 0.3486 1.8497 -0.3114 -0.3461 2.4419 0.3613 -1.4574 0.1482 2.6098 -1.6872 3.8927 -0.2068 -2.0809 -0.4754 -1.5899 3.7784 -3.932 0.4255 2.1623 0.9882 4.3768 3.9845 4.4514 -0.1423 0.357 -1.2568 -2.9516 -0.0987 -2.0764 3.178 4.0469 4.6966 -4.1958 -4.1667 -4.5133 0.8174 -1.3952 1.952 -2.0777 1.8926 0.3833 -2.3912 1.2558 -0.1935 -0.1939 -1.5566 0.8569 -1.2627 -2.5684 1.533 1.1412 0.9962 -1.7154 -1.3548 -3.9245 2.5036 2.1119 2.7931 1.8986 -1.5017 0.0103 -3.1712 0.6165 -2.1765 -1.5443 -0.4408 -4.1162 -4.7038 -4.0267 3.0557 2.3317 3.5473 2.8132 1.6367 2.0486 -2.5504 -0.9013 -1.1217 -1.7045 0.4057 0.3022 -1.7254 -1.6966 -1.9981 0.8547 -1.2954 -0.3253 -0.01 -0.0953 0.4934 0.5701 0.4978 0.0003 1.7626 -0.4254 -0.5938 0.9592 0.818 0.7843 2.5466 2.0576 -2.2555 0.0727 -1.3934 1.2962 2.2062 0.4207 2.034 0.7387 1.8945 0.2941 0.5292 0.4399 3.5412 2.6693 -2.2717 -3.2823 -1.6795 -0.0932 -0.8113 0.9171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000118500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.8487 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18271260377608377347 10863032 1 18187077347743121437 11640471 11 17769935671422669240 12156800 1 16610621867993505593 12788726 201 18200049437377676304 13140716 1 18337102363605275040 13583140 156 17096941148100618905 14178342 30 18122899837662120194 16752209 62 18272941496168773034 16945 1 17972592461975239198 20510252 161 18340759407925174154 20600515 1 17833828652985092996 20691752 17 17904457942863846715 229495 10 17970086485939448177 2334 1 18335134315095763854 23419403 2 17479966112625582948 23558518 356 18197795322629632274 350125 39 18333170557316525862 4340502 62 17910401585249822649 469060 322 17101740821578159416 484985 159 13969517770625578884 81228 2 17984727720382418752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.31 5.24 3.94 2.05 2.44 1.71 0.26 -0.88 1.74 -1.14 -1.29 0.02 -1.43 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.932 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 9 8 7 6 3 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.43 10 -0.12 11 -0.12 12 -0.14 13 -0.04 14 -0.04 15 0.13 16 -0.15 17 0.71 18 0.71 19 0.14 2 -0.43 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 27 0.4 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.6 8 0.91 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 7 donor 6 12 15 16 21 22 23 rings 6 7 9 10 11 13 14 rings 25 0 0 0 0 0 0 0 1 2