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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 8 11 9 21 2 1 7 8 18 10 23 2 1 8 6 7 20 38 1 1 9 6 14 17 25 1 1 10 7 12 13 39 1 1 15 14 16 27 44 1 1 16 15 19 28 33 1 1 22 1 24 13 54 2 1 29 27 30 34 35 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 6.6623 0.5583 -7.3512 -5.1485 6.8612 0.112 2.4436 0.8959 -1.3469 3.1178 0.9523 2.4183 4.691 -2.0679 -3.5974 -4.1726 -2.2652 3.1122 -3.2067 0.0681 -0.0732 5.2425 2.6469 4.6389 -1.1829 -1.4099 -4.2533 -5.5371 -5.7794 -6.4297 5.2708 5.2066 -4.3929 -6.4181 -6.0226 7.2581 8.4984 0.9066 2.8899 0.5072 0.962 2.8858 2.5016 -3.8941 -2.8922 -1.6655 2.8064 2.772 -2.619 -3.7805 0.8658 -0.5255 -0.6953 5.0069 3.5098 2.8041 1.7959 5.0017 4.9714 -2.1365 -0.7671 -0.5577 -1.9434 -4.0859 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0.8732 0.0541 -0.7947 1.6766 -2.2528 2.268 0.1852 0.5056 -0.3346 0.7297 1.4309 0.9646 1.9284 1.2378 -0.4595 -1.049 1.6646 0.9421 0.5274 -1.2067 -1.3041 -0.2129 -1.8632 -1.1901 -2.079 1.5454 -2.5446 -2.1625 -2.7082 -1.4861 -0.3104 2.5087 2.756 2.1032 -1.6299 1.8253 1.3498 0.9881 -0.5635 -0.9638 0.4929 -0.6741 -0.9378 -1.7193 2.5985 1.6142 1.7808 -2.7849 -2.6062 -2.5546 2.2197 2.8407 2.84 -0.3662 -1.3835 0.0126 -0.2428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001707000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 166.7806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335423456605110721 10906281 52 17894923957454318678 11135926 11 18113892767367232510 11456790 92 18335133194747798928 11991303 11 15410606047239805364 12035758 1 17385730209287318091 12236239 1 18343019982446838979 12422481 6 18263079933788474903 12788726 201 17703514277215376497 13383665 225 18115043952474482764 13690498 29 17130975633697732735 13782708 43 13912328983988119689 13811026 1 18114177536472751399 13911987 19 16056883533280892397 14028597 1 16298661698695230456 14251764 18 18334293197321974778 14394314 77 18409168796797499329 14849402 71 18337955704914679720 14856354 85 17417809591305825391 15183329 4 18408044004944135607 15461852 350 17418085547323381365 1577012 14 18413666916003752362 15840311 113 18337957783941984477 16112460 7 18334575741708729714 16994733 274 18412258437092104232 17349148 13 17675926482101658919 17980427 23 18341614849509457781 18603816 31 13695872592679142689 20511986 3 18341886381689729147 21033648 144 18260821614035372343 21130935 74 18333730204235193850 21298829 104 18408323311173358288 21756936 100 18408042927487560683 21792934 111 17749662983219177676 21792961 116 14117534129789923908 23559900 14 18188483717852324976 23569914 152 11955277275533766345 23569943 247 17169816791585565251 23576562 1 15122924310189411249 24771293 8 18335418024062500508 25269216 80 17274530040635869775 2838139 119 18340204193054878284 3383291 50 17022910072635627635 34797466 226 17561090236743918694 4073 2 18260552255446396250 4093350 32 18060424595461903966 4169191 19 18409163324707983765 5028188 123 18269282417237448764 504579 68 12895075110888721524 5104073 3 18260267472959499155 5265222 85 17846494893434403590 57527295 17 14261078615559647407 5758199 1 18408603691043866576 6086070 43 17561073743890355777 6328613 192 18342457032508897937 7226269 152 18202567246523699945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 732.1 19.99 2.78 1.64 10.64 0.33 -0.06 12.44 4.57 -0.26 0.07 -0.72 -0.16 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1559.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 401 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 14 -0.28 15 0.14 2 -0.57 20 0.49 22 0.28 26 -0.14 29 0.06 3 -0.65 35 0.66 36 0.66 37 0.06 4 -0.57 5 -0.57 63 0.15 8 0.06 82 0.5 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 31 32 hydrophobe 3 3 4 35 anion 6 15 16 27 28 29 30 rings 6 6 7 8 10 11 12 rings 6 6 8 9 14 20 26 rings 6 7 10 13 18 22 24 rings 6 9 14 15 16 17 19 rings 37 9 9 0 0 0 0 0 1 5