80048 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 2 3 8 9 4 16 17 5 7 6 18 19 10 11 20 7 12 21 22 23 24 13 25 26 27 28 29 30 31 14 15 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 8 9 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 1.18 0.0209 0.7682 -1.3304 1.85 -1.6397 -0.5223 1.5498 2.3728 1.8375 1.6749 -2.8905 2.3872 -4.0528 -3.2058 0.2312 -0.0835 -1.3314 -2.0694 2.8373 -0.7458 1.7823 2.4294 0.734 3.2732 0.9399 1.9071 2.6962 1.6415 0.7648 2.5194 3.2774 1.5333 -4.9652 -4.2231 -3.942 -4.2053 -3.1968 -2.5213 1.0409 1.9852 -0.4285 1.551 -1.4799 0.1258 -0.7994 1.307 1.3814 -2.2317 -2.4313 -0.2734 1.2713 0.6732 -1.6915 3.0143 2.0289 1.6491 2.2601 -1.0183 -1.8551 2.3653 0.7282 1.0361 1.7534 -2.8466 -1.5572 -2.9111 -1.887 -3.0362 -3.1281 1.5405 0.9122 0.1384 1.1164 1.4693 -1.7618 -2.3369 -2.0882 -0.335 0.0899 -0.1762 -0.4782 -0.1704 -0.104 -0.0565 -1.809 0.5292 1.1534 -1.347 0.1719 1.8618 0.126 0.5441 -0.2313 1.1828 -1.5702 -0.092 -0.2843 0.0527 -1.9784 -2.1167 -2.4887 0.045 1.2818 2.012 1.2058 -2.2976 -1.2716 -1.3987 2.4205 2.4248 -0.1631 1.1122 -0.6153 0.9889 -0.3402 1.3011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000138B000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.9605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18341898519393693743 11067466 332 18263372532392637980 11578080 2 16880459390883264966 12382932 28 18410006680496947841 12423570 1 9169016945391732286 12932764 1 17988655133246359381 13140716 1 18409732820713771267 14178342 30 18339923843855094915 14817 1 14975687690295802902 161256 15 18339925917918246652 16945 1 18188751951139049844 20511035 2 18267860597239610141 20559304 39 18130794404058104075 20600515 1 17329698826690924862 20645476 183 17244997282488153292 20645477 70 18411418406573021927 20871998 22 18125443012183301822 21501502 16 18339084761527064913 21730867 7 18341893008544555648 2334 1 18337115652492817743 23419403 2 17903039310865469668 23552423 10 18186812369820177591 23557571 272 17624987036812396350 2748010 2 18264481802418414245 298252 57 17538027014126503380 394222 165 17243586583052700756 495365 180 17988066825753482857 53812653 166 18271526493544913873 568465 68 18052828232159058961 58554843 112 18410854373559562218 7364860 26 18202284675797461510 81228 2 16833468312431897458 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 4.96 2.61 1.34 5.37 0.95 -0.01 0.39 1.08 -1.39 -0.08 -1.22 -0.11 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 620.153 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 0.28 12 -0.28 13 -0.3 14 0.14 15 0.14 21 0.15 25 0.15 3 -0.28 32 0.15 33 0.15 4 0.14 5 0.14 6 -0.14 7 -0.15 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 3 12 14 15 hydrophobe 3 5 10 11 hydrophobe 6 1 2 3 4 6 7 rings 15 1 1 0 0 0 0 0 1 1