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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 18 17 46 2 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 27 22 59 2 1 27 4 23 32 63 1 1 19 16 54 22 23 28 1 1 32 27 69 34 73 39 2 1 38 35 41 39 34 77 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 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 83 84 85 -1.1009 -2.3286 -4.5345 -3.2784 1.3257 5.9632 2.8827 -6.4467 5.0009 1.9193 -6.4391 -1.2754 -0.0017 1.104 -2.5612 -3.0962 2.298 1.5785 -3.4956 3.0325 -4.3175 -3.298 -3.8094 4.2341 2.3139 -1.9967 -2.7201 -2.6475 2.7915 4.8196 3.9746 -2.2177 5.8739 -0.9198 1.9848 -5.8546 -2.2632 0.7964 -0.4698 6.172 1.1289 5.8785 -1.3967 -0.2501 0.3998 0.6676 -3.3681 -2.3171 1.9484 2.9611 1.9305 0.7765 2.3979 -4.0031 -5.123 -4.0568 -4.7152 -1.7621 -4.4979 -1.6563 -3.0115 -1.9951 -1.9015 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-1.8424 -0.7209 0.0444 -0.1046 0.4494 1.2058 0.281 -0.3454 1.1332 3.3755 -0.7099 -0.4277 1.5938 -1.394 2.7894 0.4378 -1.9661 -1.4059 -0.0081 -0.4569 -2.3733 -2.3078 -1.2884 0.7254 1.6899 1.4287 0.182 -2.026 -3.4282 -3.04 -2.7611 -0.002 2.3403 1.3481 2.1993 1.4361 -2.0677 -2.7651 -1.6157 -0.2844 0.3058 0.0488 -1.452 0.9588 2.0508 0.7063 4.3122 3.0663 3.5728 -0.7432 0.8617 -2.3061 -0.7355 -1.6795 2.0867 2.9213 3.013 3.56 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5B83300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18343866597968170968 10815517 723 18341614746841997854 1100329 8 18340492286976937109 12106331 60 18118685414352006282 13947930 73 17896058670375687995 14395042 24 18272087176789402395 16112460 7 18411422795797359634 19311894 1 18338507556662130294 20764821 26 17980770650937655305 21133410 58 18334575793918373449 437795 96 17185032765830148378 4403749 210 17903621992621549736 463206 1 18197786694193575177 50150288 127 17124278572412232425 50677037 204 18338780283201103906 56638632 33 18271801393290944809 9896288 288 17761488093906439938 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 12.95 8.57 2.38 5 5.98 1.17 -8.08 6.92 1.88 -0.78 -1.76 -0.93 -4.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 9 3 12 15 6 5 8 18 13 7 11 14 16 10 2 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 3 0 0 1 824