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2.211 3.0786 1.8817 -0.5842 0.8617 0.1488 0.8702 1.341 0.4772 -1.0975 -1.3827 -0.7947 0.0129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5D53E00000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 407.4952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17894911824382574579 11135926 11 17988640745116980959 12107698 1 18337668608326132978 13560911 43 18338232645091085194 13782708 43 16773219829669165071 13811026 1 18260545610667070088 13911987 19 17917714616835879246 14068700 675 16271912819011876169 14295345 954 18335984182065795796 14394314 77 18342179994012292909 14856354 85 13045956702639217515 15001296 14 18411413991341639462 15064986 266 18263658285573643568 15082195 135 18114475526332360988 15183329 4 17918272051861589668 15276724 80 18411980226217094252 15361156 5 18260834812991501518 16112460 7 18131361794881278320 16628084 112 18339079289981336136 20511986 3 18201708605362568262 21033648 29 18265608961452405208 21814621 53 17894915104898890163 23559900 14 18412539904164344160 24771750 20 17681567157373794836 3383291 50 17240491338104259803 4073 2 18040439932129230842 4098825 35 18409449206352541826 4144715 1 18114471148784311410 6086070 43 17274822518928538768 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 939.74 20.61 4.14 1.95 7.5 0.93 0.63 3.77 -1.5 5.04 -0.58 -2.68 -0.8 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2063.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 501.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.01.18 16 25 22 19 24 20 18 23 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings 49 14 11 3 0 0 0 0 1 4