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2012.02.08 037AEDE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11455890265428266845 10319688 67 14476962307318700565 10369192 42 7997975661680470417 10669705 251 18272658960510104126 10864689 126 18259701220777808691 10917259 69 18264486184309202421 11135609 201 10807939232838099937 11607047 74 18337397158389349260 11828532 37 18188783871167734715 1200032 147 10519989253589449892 12013929 112 17603574215844776671 12522641 68 16453505126851105228 12539745 222 17774726355117084336 12592606 108 18410572907905918123 12895837 130 8862649201522010689 13530399 1 11242508014632479143 13673619 4 18407758131589039572 13685833 64 18413108359833653312 13782708 43 18337107986329485973 14068700 675 18186524284857858372 14216079 64 18411981360388438831 14347424 109 17846215604733229241 14359421 15 17895189974253583434 14565420 104 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18272089405023510183 3862424 121 17097512009890734547 406291 66 18340207487880584187 4107672 100 17313376778672656317 439807 62 18186801370229694886 4461854 278 17274821364036309790 474113 269 18131347519285484629 504579 68 15791731897115582166 5265222 85 10737283551039745817 54039377 194 18409733937647757390 5470011 282 16805333205847274686 5718773 13 18409450288736982698 5758199 1 10375872974576011009 5937810 71 12180113251929215239 59682541 52 14490466466271160008 6081469 158 18187364320441637751 6126387 218 17131835340463868385 636775 8 18339085896263490886 6691757 9 14620782791718822029 9689198 14 10881397630322163297 9896288 288 17844536509054801145 9962374 69 17774711064964606925 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.11 30.37 2.88 1.36 16.82 0.07 0.11 -29.65 0.97 0.63 -0.01 -1.7 0.12 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.7 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 89 38 37 23 29 27 33 44 79 74 88 93 75 82 63 32 45 40 85 42 54 15 39 4 97 60 67 34 36 22 46 76 13 73 51 64 71 49 87 95 72 81 2 11 92 77 17 90 5 31 41 53 50 26 18 56 6 35 19 16 68 80 3 69 59 78 10 21 52 84 94 8 61 43 28 86 55 62 83 96 91 20 57 9 70 14 25 30 7 24 65 58 12 48 66 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 0.42 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 0.16 3 -0.73 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.44 50 0.15 51 0.15 6 -0.14 7 0.09 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 4 9 16 24 28 29 rings 6 6 11 12 13 17 18 rings 6 7 9 14 16 19 22 rings 6 8 20 21 23 25 26 rings 29 0 0 0 0 0 0 0 1 2