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1 1 1 1 1 1 19 1 23 20 41 2 1 20 6 19 22 42 1 1 21 2 28 27 43 2 1 22 7 24 20 44 2 1 23 3 19 34 45 1 1 24 2 22 3 46 2 1 25 1 4 26 47 1 1 26 17 25 29 48 1 1 27 18 33 21 49 2 1 28 8 31 21 50 2 1 29 9 30 26 51 2 1 30 10 32 29 52 2 1 31 5 28 35 53 1 1 32 4 30 36 54 1 1 33 5 11 27 55 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 -2.0994 2.1948 0.6885 -4.2702 5.5502 -1.8658 0.911 3.1506 -4.7673 -6.2775 5.7265 0.2841 5.1404 -5.1583 -4.8328 3.8374 -3.1995 4.7197 -1.3803 -0.8206 3.2119 0.2583 -0.2311 1.3049 -3.4679 -4.0134 4.5875 3.1242 -4.1233 -4.9214 4.3049 -4.3251 5.7037 -0.7174 4.3377 -5.1331 -3.684 4.3309 -2.6341 4.5554 -2.0305 -0.3992 3.0969 -0.1897 0.3157 1.8861 -3.5692 -5.0223 4.6802 2.1677 -3.1213 -4.9371 4.2475 -3.3095 6.6717 -0.8561 -1.6319 -2.2503 5.0545 4.7657 3.3344 -4.6719 -6.1581 -2.5462 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-0.857 2.8391 1.3851 1.9071 0.4598 -1.3504 -1.0553 -1.8504 -2.7124 0.0721 -1.1805 -0.357 1.4304 2.928 -0.0301 1.5293 -2.893 -2.0842 -0.3113 -0.5546 1.3662 0.7571 -2.7525 -3.0178 -0.2843 1.3837 3.2945 -2.0198 -2.3097 1.9831 1.0292 0.2079 2.2315 1.1343 1.9163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC2B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.9922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17386585677654964163 10258939 38 17757268554367118442 11434127 23 18117547651217647103 19311894 1 18409737227439530491 19958102 18 18261950722509060367 20775438 99 18269252673322905174 21033650 10 17676494989784816610 22393880 68 18259979392502058153 23559900 14 18342460314180533712 23572383 38 18413107273090824446 32027 91 18339928091509724242 4015057 19 18273495662909326057 4394409 98 17827631457374279039 463206 1 18051714165114573578 469060 322 14189293712319956898 5283173 99 18261108625182553904 613672 6 18413671314055746082 6376802 90 18335412495890879469 6695519 79 17556302001017417808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 719.31 14.88 5.5 2.2 2.13 1.83 -0.18 1.8 6.65 1.02 -0.04 -0.84 0.99 4.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1481.12 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 14 25 26 22 29 23 30 8 19 17 11 20 18 10 7 2 12 13 28 5 27 15 16 4 21 9 24 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 22 23 24 rings 6 4 25 26 29 30 32 rings 6 5 21 27 28 31 33 rings 40 15 14 1 0 0 0 0 1 4