68950602 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 9 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 15 16 16 17 18 18 20 20 20 21 21 21 19 11 20 14 21 5 9 15 17 19 8 9 10 12 15 13 11 22 14 16 17 14 23 24 18 25 26 19 27 28 29 30 31 32 33 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 5.3864 -2.1833 -4.3553 -1.398 -0.1364 3.7033 -0.492 0.7923 -1.5869 -0.703 -1.9961 2.0001 -2.8708 -3.0814 0.9234 2.6127 2.5798 3.7699 4.2705 -2.2575 -4.9776 0.1254 -3.7308 1.8885 2.2006 2.151 4.2639 -3.0987 -1.3227 -2.4137 -5.9837 -5.0585 -4.4148 -1.7969 -2.5485 -0.8183 2.9117 3.4418 -0.6358 0.7028 1.247 1.5825 -0.6851 -1.2016 0.4457 1.0438 -0.3355 2.6171 -0.0066 0.1068 -0.7732 -1.0576 -3.2511 -0.9891 -1.3881 1.7103 3.1125 0.2291 0.4277 -1.1367 -2.8881 -3.1415 -4.3115 -1.3855 -0.0288 -1.7012 0.2639 0.0795 -0.0312 -0.1695 -0.1787 1.3221 -0.054 -0.0637 -0.109 0.0088 0.0174 -0.0102 -0.0994 -0.0369 -0.1267 -1.1737 1.2018 -1.0907 0.1696 -1.1602 1.241 0.0533 -0.1426 -0.1379 -2.1517 2.1469 -1.9844 -1.759 -1.7191 -0.9439 1.0795 1.7601 1.8528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C1A4A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18124571121955288026 10616163 171 18265051341136783314 11543360 7 15357701919960985097 12236239 1 17676491601720205942 12363563 72 18410016545646397364 12403259 327 16271932657123346883 12553582 1 18410009965767309350 12633257 1 17704355484946166282 12714826 92 17967805046714260605 12788726 201 18335998492622830936 13083527 12 17691938863442389736 13140716 1 18268994370074694267 13862211 1 18411136953039570407 14022347 108 18265354891817841791 15042514 8 18264494983551875569 15442244 35 18268433619360559233 15885798 251 18410015450683016025 16752209 62 18189602878760333789 16945 1 18411135822951319293 17804303 29 18341612598762146712 19141452 34 18130788992610768951 19784866 135 18337951195066286378 20028762 73 18129947905361350007 20291156 8 18334857250834051882 20600515 1 18201446890786685225 20905425 154 18125444098878788134 21029758 27 18261119586276566765 21267235 1 18335430049200574810 21501502 16 17981044438328802263 21634736 98 18187935005773609756 22182313 1 18198352749687290151 2297311 6 18340216193762916910 23184049 29 18338513174220019820 2334 1 17906169903884737903 23366157 5 17899977428332459461 23402539 116 18272080574807197821 23557571 272 18271810090931709860 23559900 14 18340481176355581852 2748010 2 18337377336144586829 314173 41 18336273443317346174 335352 9 18410012126979715901 34934 24 18195250137789397116 4340502 62 14548746114492644879 465052 167 18262253221651800299 5104073 3 18411704278847307393 559249 180 18043526110606899786 56633871 153 18342745130542242563 602551 16 18341046299419887378 7097593 13 18052820535778032913 7364860 26 18125444360750577440 77492 1 17459478749673174340 7970288 3 18407760352182382867 81228 2 18340216184677480384 8863177 126 17679319713220807323 9709674 26 18048596216236054787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.21 8.55 3.22 1.02 2.57 1.02 0.08 -6.24 1.76 -1.4 -0.74 0.36 -0.37 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 879.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 -0.15 11 0.08 13 -0.15 14 0.08 15 0.16 16 -0.15 17 0.16 18 -0.15 19 0.5 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 4 -0.31 5 -0.31 6 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 6 acceptor 6 4 5 7 8 9 15 rings 6 6 12 16 17 18 19 rings 6 7 9 10 11 13 14 rings 21 0 0 0 0 0 0 0 1 1