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-1.5884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D14000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.788 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18411703167674662513 11621639 148 18410845548794401514 117089 54 18268716021671040967 11719270 70 18337668715827513608 11828532 37 17676778655712326691 11963148 33 18264202698396097795 12107183 9 17910407095350160585 12202916 173 18260543395213695186 12623949 98 18335707126114853204 13111901 25 17988357183139988847 13383661 66 16841935772206932702 13533116 47 18342176700241706713 1361 2 18412546534845159018 1361 4 18263644121146359539 13782708 43 18040715849328271123 13989917 61 18411984676125284295 14347332 77 18410853236074269457 14675020 138 18200019789830882024 15119646 104 18342461430977285315 15183329 4 18410859884746759065 15250474 111 18343864428809135219 15328684 2 17346056493443642011 15419008 42 18046323272271946341 15475509 35 18131342025225975209 15483637 11 17905891727127367451 16067689 302 18336834204025149675 17134984 74 18340490066051420942 17492 89 18268149747639162084 19301679 30 18343027658107220057 19319366 153 18200590431944077380 1979834 28 18201430342873955354 21033650 10 15936968514201616445 21133410 58 18335128818018406867 21197605 99 18411976949689842714 23522609 53 18197244579691457825 23569914 152 17689682322791932349 23572383 38 18122051006200614790 24771750 20 17028548540458310877 345986 75 17632580422457700521 34797466 226 16805323340307629893 3534868 343 18337123344384613453 404807 78 17970084433150769810 439807 62 18334011697018539595 4435113 14 18115036324285751027 46194498 28 18334008384976431245 49967989 163 15609080677877079582 50009960 94 17897427429129583954 5309563 4 18267869376400637158 57676310 184 16763963805954315118 6441014 3 17548417003493005222 9555976 147 17202495381781246969 9831232 110 18337388241329840919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 19.46 5.38 1.15 47.14 3.01 0.07 11.61 0.84 -9.54 -1.83 -0.37 0.63 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1318.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 66 21 86 19 89 76 30 75 22 36 60 52 74 72 20 58 49 32 87 37 61 77 81 62 53 83 90 39 25 57 79 46 34 44 88 11 55 47 78 40 5 8 17 64 67 84 54 69 10 50 85 48 71 9 70 43 56 7 4 63 33 45 14 82 51 80 42 16 26 2 6 13 38 18 35 73 65 12 59 68 23 31 15 3 28 41 29 24 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.36 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.42 26 0.12 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.57 31 0.06 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.37 5 -0.62 6 -0.55 7 -0.55 8 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 8 9 10 11 rings 6 14 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 5 10 11 12 15 16 rings 31 1 0 1 0 0 0 0 1 8