3084311 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 8 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 5 33 3 5 8 17 4 10 18 6 9 19 7 12 7 20 21 22 23 11 24 25 14 15 26 13 27 13 28 29 30 31 32 16 34 35 36 37 38 39 40 41 42 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 8 17 1 1 3 2 10 4 18 2 1 4 3 6 9 19 1 1 5 1 2 7 12 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 0.3045 -0.5345 -0.1649 0.8699 0.718 2.0883 1.6932 -1.5043 1.3571 -1.4045 -2.7957 1.4102 -2.5895 2.2529 2.0908 -3.7916 -1.0997 0.2551 0.3822 2.7362 2.706 2.5922 1.2521 -1.031 -1.7827 0.5014 -1.316 -3.306 -3.4629 1.762 2.2685 0.7289 0.123 3.2394 2.4265 1.7874 3.0433 2.3458 1.4898 -4.1429 -4.6033 -3.5764 -3.3728 -1.1776 0.3078 0.8644 -2.0783 -0.0606 -1.4996 -1.2637 2.2721 1.1748 -0.485 -2.2979 0.826 2.8286 2.2427 1.7191 -1.5575 0.3204 0.9254 0.2704 -0.0771 -2.127 -1.5469 -0.8761 -2.3019 2.9512 2.1293 -0.3155 -1.1045 -1.3702 -2.9706 -2.7892 -3.3273 2.3559 3.8978 2.7276 1.7073 3.2724 1.8543 1.9905 1.2072 2.6468 0.2886 -0.322 -0.5963 0.422 -0.1646 0.5634 0.8683 0.8761 0.051 -0.634 0.6054 -1.5196 -0.105 1.1515 -1.2846 -0.2002 -1.1875 -1.6068 1.4054 1.382 -0.3375 0.9267 1.8725 1.7856 1.0881 -0.0341 -1.1472 1.561 -0.0074 -1.9782 -1.4077 -2.2242 1.2422 1.1791 0.9826 2.1375 -1.2541 -1.5673 -2.1088 0.8005 -0.7271 -0.7407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F101700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.2502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.414 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18412256242300381756 10967382 1 18193553359535113889 12423570 1 10439399573293724231 12696612 119 18336260150403958699 13140716 1 18409724084370411569 14648413 74 18335422331365779633 14817 1 12855839296160122940 15490181 7 18124032592178238232 15490181 8 18339635749959513855 16945 1 18196352758983622447 17990270 104 18337953381273412795 20510252 161 17186717763062972248 20511035 2 18336254747488074728 20588541 1 18191583043077116258 20600515 1 17901946340219638762 20671657 1 18342741767487332613 20871998 184 17261325107200882646 21501502 16 18407758149269295649 21524375 3 18196937896722361738 21731228 192 18269267044341655680 22802520 49 17549564236907413332 2334 1 18264768942404234013 23419403 2 16674514428981509202 241688 4 17474950926368461897 2748010 2 18334861674856192581 305870 269 18338788026452566920 350125 39 18337394958104602361 495365 180 18270098181070572721 5706482 22 18052528065215624288 5939293 188 18267011778484029184 7364860 26 18342176626757647053 81228 2 17116074140708883920 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 4.13 3.61 1.16 3.41 0.86 -0.17 -2.9 0.31 -1.97 -0.13 -0.55 0.02 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 658.365 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 -0.29 11 0.14 13 -0.28 16 0.14 27 0.15 3 0.14 33 0.4 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 3 9 14 15 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 10 11 13 rings 16 4 4 0 0 0 0 0 1 1