62541766 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 16 8 8 7 7 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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 14 14 15 15 16 16 17 18 18 20 20 20 21 21 21 11 13 17 20 19 21 6 10 31 11 12 7 11 22 8 23 24 9 25 26 10 27 28 29 30 13 14 32 15 16 17 33 18 34 19 19 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 4 7 11 22 3 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 1.9348 -4.6551 -4.9938 3.9622 1.2198 3.7056 4.0669 5.5078 5.7606 5.3569 2.2622 0.0713 0.2577 -1.2306 -2.3264 -1.4008 -3.5924 -2.6667 -3.7625 -4.3962 -5.0815 4.3585 3.9309 3.3911 6.1947 5.7124 5.1933 6.8208 6.0133 5.4888 3.3625 -0.4642 -2.1554 -0.5621 -2.724 -5.3529 -4.0332 -3.7319 -6.1303 -4.5008 -4.8141 2.4451 1.2095 -1.5182 0.0436 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5385378 56 17982462499249484185 559249 180 18408602535439486751 573450 72 18410011048367963313 5924683 9 17345741014530353439 59682541 52 13768465579838462834 7970288 3 18260259733972263642 8863177 126 17460611443938952155 960060 61 16950282931827874302 9709674 26 18191030212235696203 9981440 41 17110160967181006008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.32 13.84 2.68 1.03 5.61 0.22 0.18 -7.23 3.12 -3.17 -0.24 1.26 0.06 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.885 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 54 27 41 51 45 17 26 37 58 28 12 35 34 48 50 25 2 31 52 57 43 16 23 59 20 61 14 24 55 1 47 22 49 10 38 18 53 33 32 29 11 42 56 36 40 30 19 9 60 44 39 6 8 3 46 15 13 21 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.27 11 0.2 12 0.17 13 -0.11 14 0.05 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.9 5 -0.57 6 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 11 12 13 rings 6 14 15 16 17 18 19 rings 6 4 6 7 8 9 10 rings 21 1 0 1 0 0 0 0 1 1