11559247 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 35 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 18 19 20 20 12 9 13 18 31 21 6 10 24 7 8 9 12 13 14 22 23 11 16 12 15 17 20 25 18 26 19 27 21 28 19 29 21 30 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 2 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 2.0481 -2.182 5.9288 -5.8934 0.4497 -0.4916 0.0386 -1.8347 -1.0325 1.8339 2.3404 1.3694 -2.7384 -2.4314 3.7294 2.7043 -4.0681 4.5875 4.0764 -3.7578 -4.6766 -1.3316 -0.7024 0.1351 -1.8026 4.1729 2.3121 -4.7348 4.7387 -4.1935 6.1109 3.2547 2.0217 -0.388 -0.8615 -1.1586 -0.1487 1.2352 -0.3482 2.2836 -0.9469 0.3654 1.497 0.7863 -1.6838 0.5278 -2.0485 0.6298 -0.5757 -1.8626 -1.8674 -0.7116 2.3316 3.286 -2.1186 -2.5605 1.5152 -3.0598 1.4636 -2.7234 -2.8573 0.5651 0.2016 -0.4485 -0.2987 -0.0511 0.219 0.1324 0.1599 0.0389 0.3549 0.113 0.0158 0.0961 -0.1875 0.1108 -0.1272 0.0914 -0.239 -0.1558 -0.0419 0.0781 -0.0621 1.4109 0.0735 0.2528 0.2134 -0.2202 0.1704 -0.4288 -0.0623 0.1502 -0.3641 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B0614F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.02 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412546479037068366 10967382 1 18338796852499278440 11578080 2 17241863450926407068 11806522 49 18408886222281961956 12107183 9 17542782006631736018 12166972 35 17895198779811187126 12236239 1 17822009775054337474 12403259 226 18408878521063319588 12553582 1 18340754996824962294 13140716 1 18050559939887202058 13288520 33 18412546504959437175 13533116 47 18200875205576516433 13862211 1 18411133632380952130 14790565 3 17475519373875883968 14866123 147 17406276529725245258 15196674 1 18410292467225087020 15230672 131 13217897850362304443 15352361 1 18411136922219977071 15536298 74 18341893055768356681 15927050 60 17765996491191790692 17492 89 18194399983589735066 17804303 29 18411139130065503229 18681886 176 18411979183409868490 19141452 34 18202002170556432439 19591789 44 18267304420312477151 200 152 18202562869477128331 20261772 1 17917705816337412550 20645477 70 18336540642001879155 21029758 11 18411980239222931952 21267235 1 18410300233085374259 21279426 13 18264767649829932031 221357 26 18409443683377909989 221490 88 18336270161898885794 22182313 1 18263620987708964549 2297311 6 18342748390052453774 23402539 116 18411695461257926839 23557571 272 18201444627739483246 23559900 14 18411129272899495576 2748010 2 17760376886782095104 2871803 45 18334292063176555442 3004659 81 18259703393867125462 335352 9 18410855443729372061 350125 39 18410295792105261281 3545911 37 18408886234845279390 4214541 1 18410010992322300893 465052 167 18272656778798079727 4921388 177 16226059919874296923 5104073 3 18340484474004021952 7364860 26 18340767160525934856 8809292 202 18334016111754627971 8863177 126 17897740983660049179 9709674 26 18263362667137862251 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.52 10.47 2.81 0.64 1.83 1.63 -0.01 -4.9 0.94 -1.14 -0.18 -0.01 0.05 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.597 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 10 0.1 11 0.03 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.36 20 -0.14 21 0.54 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 4 -0.57 5 -0.6 6 0.1 7 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 10 11 15 16 18 19 rings 6 2 6 7 8 9 13 rings 6 5 6 7 10 11 12 rings 6 8 13 14 17 20 21 rings 21 0 0 0 0 0 0 0 1 11