5280934 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 11 43 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 13 36 14 37 38 15 39 16 40 17 41 42 18 44 19 45 20 46 47 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 10 8 35 12 13 36 1 1 14 13 39 15 16 40 1 1 17 16 44 18 19 45 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 4.1813 4.5798 0.7602 -0.6525 1.8161 -1.6977 3.2191 -3.0946 4.2931 -3.7513 4.372 -4.106 -3.8919 -3.7767 -2.6093 -1.2726 -0.7328 0.057 0.5 1.807 0.7628 1.0301 -0.9361 -0.6404 1.5812 1.7752 -1.3856 -1.7465 3.4498 3.2423 -3.7629 -3.06 4.0941 5.2789 -3.9699 -4.6128 -3.0308 -4.7651 -4.6986 -2.6221 -0.5919 -1.3259 4.2427 -1.0027 0.4134 -0.264 0.6372 1.7112 2.1197 2.6045 -0.979 0.2316 2.7874 2.2005 1.7643 3.2044 2.3801 2.5857 1.3937 2.008 0.1808 0.7309 -0.3667 -1.7053 -2.2665 -1.6257 -1.9587 -3.0132 -3.9923 -3.56 3.6297 3.1935 1.8337 1.3377 1.3932 0.9052 3.6064 4.0517 2.7376 3.2537 3.3764 1.8538 1.0742 1.8717 2.723 0.488 -0.179 -0.4072 -2.2385 -3.2438 -1.9363 -0.539 -1.7592 -1.3038 -3.1702 -4.1449 -4.9697 -2.5924 -4.2974 -3.4797 -0.6113 1.2706 0.0367 0.1142 -0.3899 0.615 -0.3787 0.7615 -0.8275 -0.4639 0.0653 -0.6733 0.329 -0.3402 -0.6898 -0.4552 0.9051 1.1573 0.1107 -0.5356 -0.666 1.0196 -0.8789 0.7905 -1.3947 0.2899 1.5865 -0.08 0.6324 -1.0411 1.1289 1.5753 -1.8573 -0.8287 -1.255 -1.6047 0.9742 0.9923 -0.5585 -1.1652 -1.2555 -0.5638 -0.0203 1.7293 2.1718 -0.6585 0.5886 -1.0384 -1.2819 0.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.2711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17482251014438567359 12038231 1 18266462001305944430 12788726 201 18340777051825042064 14117953 113 16609410889143086117 14251740 79 18341624736382072696 14251751 93 18409444795621595145 14251757 17 18059025977162098966 14251757 5 18120105136802325084 14916288 52 17329714735033680357 15006816 218 18338237063620467077 15322534 239 18410020909628868326 16120349 306 18337099077945037024 16719943 64 18336827593320485018 17093844 170 18411979148907614250 17859628 97 18409450302154965905 20775438 99 16257538104570400991 23559900 14 18271239546970486808 3027735 51 18413111670968322651 3084891 72 18339360880531546139 338550 245 18335427811965491524 5282940 2 18264769861706440569 5309563 4 16462492603747227850 6287921 2 17623284970746165187 9543594 6 18124313809868569158 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 9.08 5.65 0.99 5.34 2.85 -0.14 -3.27 1.1 -0.39 -0.46 0.12 0.18 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 749.198 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 4 51 55 19 56 35 72 15 67 20 11 78 69 46 83 27 8 21 34 10 71 32 77 33 64 28 7 42 14 17 47 76 6 29 48 59 66 62 60 73 30 63 16 75 61 54 68 24 3 36 13 58 25 70 86 23 38 37 52 87 84 74 50 82 9 44 22 65 57 49 26 85 18 12 39 5 79 43 81 31 40 2 45 41 53 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 10 -0.29 11 0.66 12 -0.29 13 0.28 14 -0.29 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 0.14 2 -0.57 35 0.15 36 0.15 39 0.15 40 0.15 43 0.5 44 0.15 45 0.15 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 11 anion 20 0 0 0 3 3 0 0 1 1