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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 14 11 43 2 1 10 1 9 13 44 1 1 12 6 23 24 47 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 0.2375 3.2988 5.7423 -4.1838 -3.6228 3.121 3.8813 -2.209 1.3662 0.1733 2.7304 3.3935 -1.1772 1.3947 3.0388 3.1665 2.1545 2.4556 -0.4317 1.1164 3.5397 -0.1033 4.8081 2.3566 5.0572 1.9092 1.3568 4.1092 -1.0457 -2.0505 -3.3605 2.4668 3.5505 0.4034 -0.7949 -5.3409 -6.51 -5.3255 -7.6635 -6.479 -7.6482 -8.8816 1.2339 0.3191 3.5429 2.6831 3.3293 -1.4364 -1.1887 1.3979 0.5435 2.292 -1.51 -0.134 4.9661 5.0351 2.5152 2.3998 1.3386 5.8771 5.3679 4.8256 1.0638 2.2915 4.9509 -1.9905 -1.3636 -3.0087 -1.6638 2.0483 3.9685 0.5978 -1.5367 6.6291 -6.5279 -4.4173 -8.5686 -6.4547 -8.6349 -9.4929 -9.4795 -1.1063 -0.5322 -2.8792 -0.468 -1.8025 -1.8964 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-0.3637 -2.0786 -0.4579 2.6861 -2.9822 2.2084 -3.5415 -3.4539 -2.8031 -2.3608 -3.608 4.4708 4.2344 1.1501 -1.6497 0.1323 -0.4231 1.3615 2.2486 1.5309 0.6971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B2000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18339374066503216461 10675989 125 17988641947222702609 10721379 63 18335146405592498844 11445158 3 18335408033578265007 11578080 2 17241628258422293074 11966995 178 16917355845064578745 1200032 147 17605842640728317612 12522641 24 17676203538342901931 13636023 51 18114464543594640751 14040222 75 17059777694264555497 14537116 161 17346609586536892701 14747281 78 17096104570445385380 15183329 4 17917711301991558353 15264996 154 18201727223777440767 17809404 112 13685726320799763165 19309040 13 16665170924860578124 244849 19 17096105665498223057 25223398 141 18270672049021258753 3552219 110 18269824338814944938 484985 159 12959890175081012124 57527295 17 17842830294673141590 57527452 28 18412816985510817632 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 15.5 5.14 3.28 42.87 0.91 -1.32 0.85 0.49 -8.58 1.81 -2.27 1.56 -5.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1771.902 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 19 52 61 58 37 16 56 31 71 74 15 60 69 78 3 1 20 28 11 66 45 70 22 46 24 35 63 42 26 68 73 5 21 17 53 34 36 7 33 44 67 43 47 64 9 38 65 14 13 4 39 32 62 75 8 18 77 27 41 25 72 12 6 40 30 48 10 51 57 55 50 76 29 79 54 59 23 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1