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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 45 2 1 11 1 13 10 46 2 1 14 6 19 20 51 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 2.0668 4.9914 8.0491 -5.0886 -0.6966 5.4335 0.7993 0.3574 -3.7844 3.9638 2.8393 5.0018 1.8581 6.5552 3.4404 4.7289 2.4626 3.6198 7.6504 6.0737 -0.3851 1.26 1.5151 3.7934 -1.6375 1.6988 2.8416 -2.024 -2.4108 -0.6441 -3.184 -3.5706 -3.9573 -1.734 -1.4884 -3.0036 -5.947 -2.5379 -3.9853 -6.2736 -6.4848 -7.1378 -7.3493 -7.6756 4.4829 3.2629 5.8765 4.5922 2.3786 1.4039 6.9745 2.8236 2.8467 4.2732 7.3479 8.5265 5.7238 6.8936 5.2617 -0.5647 -0.2509 2.0921 1.581 0.4693 4.6839 1.0088 2.9957 0.2635 8.7609 -1.4318 -2.121 -3.4485 -4.169 -0.5158 -3.2389 -2.3967 -4.9929 -5.8862 -6.2335 -7.3953 -7.7681 -8.3491 0.1219 -0.8687 0.515 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0.6946 1.0603 -0.1577 -0.6446 -2.5102 -2.1234 0.5771 -0.6605 0.6144 3.0229 2.2035 3.5189 -0.6685 1.3118 -0.3878 -1.0981 0.9826 0.2657 -2.393 0.443 -3.9739 -1.3059 -0.9107 3.3582 -1.2648 2.9834 0.6731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.7847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18413387623334625813 11135609 12 18410572916211497008 11170278 141 18115877476397984307 11763389 116 18338513041762303687 12422481 6 18337950207830560585 13751561 76 18059295340368348038 15276724 80 18187932827903658452 15721738 202 16298382474275458234 15722582 15 18130212788003112073 15968369 26 17616505403957106109 20764821 26 18269820064362324549 208703 8 17240204335019075429 21223535 225 17774730753801411377 25223398 141 18260824873772975692 4144715 1 18124318465160236930 550186 83 17968093179264949761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 18.91 5.04 2.7 3.14 0.32 0.71 -5.14 -8.83 4.09 0.79 -0.08 1.79 3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1847.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 63 9 13 12 32 53 75 41 7 27 19 76 70 29 77 2 57 48 46 74 14 71 5 60 65 20 28 49 62 33 26 47 37 54 56 73 72 22 35 66 4 51 38 59 11 55 68 18 42 25 69 6 24 21 31 39 34 45 43 10 15 3 50 23 44 36 52 67 16 17 8 40 58 64 61 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 2 1 0 0 0 0 1 2