10731357 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 8 8 7 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 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 12 21 10 5 6 9 5 7 8 10 7 11 22 14 23 24 13 25 15 12 26 13 27 28 29 30 16 17 18 31 19 32 20 33 20 34 35 36 37 38 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 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 32 33 34 35 36 37 38 -4.716 1.6485 -1.0027 -0.0661 0.1625 -1.9774 -1.4154 0.9097 -1.2382 1.3899 -3.271 -3.5017 -2.4577 0.9123 2.4389 2.2043 3.5751 3.1765 4.5472 4.3479 -5.6667 -1.9241 0.6818 1.9214 -0.4241 -4.0019 -2.6784 1.1765 1.6412 -0.0732 1.3052 3.7534 3.0216 5.4595 5.1048 -5.3949 -6.6015 -5.8964 -1.6848 0.7465 0.0499 1.9176 0.7814 0.7288 1.8856 2.984 -1.167 0.3963 0.1358 -1.0397 -1.7252 4.1022 -0.4403 -0.8522 -0.7488 -1.6289 -1.5256 -1.9657 -0.9498 2.6248 3.4221 2.5695 -1.6305 0.6936 -2.6693 3.714 4.8722 4.5741 -0.6093 -0.419 -1.972 -1.7881 -2.5705 -0.8709 -1.5214 0.0218 -0.1142 -2.082 -0.3217 0.4698 -0.2761 0.4024 0.8984 0.7754 -0.9615 -0.9099 0.481 -0.1361 -0.8865 -0.273 -0.228 1.0576 -0.9292 1.6879 -0.2988 1.0097 0.6346 1.5027 1.7551 0.857 -1.5055 1.0524 -1.3705 -1.2623 -0.0016 -0.3474 1.6125 -1.9473 2.7067 -0.8266 1.5004 1.694 0.6072 0.1811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A3BF5D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.2445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16987132012504382376 11265709 11 18412263925996809272 11578080 2 18042384911974256692 11582403 64 15144345163436438500 12236239 1 18188216411914805598 12403259 327 15267340746975898463 12553582 1 18413099559203161734 12633257 1 16630231576350289482 12644460 14 18198073679681430929 12714826 92 18188481385368455549 12788726 201 18336558105222957794 12824470 246 17968651610506522314 13004483 165 18338785724460339848 13009979 54 18117273654201465986 13052359 8 17976533914988083317 13140716 1 18271807869837967609 13540713 5 17772189971529579119 14022347 108 18270984386941231775 14178342 30 17773332144713948465 14420673 8 17334779682914528726 14787075 74 18335424629695658628 15042514 8 18196657285002474465 15375462 189 18408324405952038978 15475509 35 17969513778442868755 17349148 13 17632293501984073821 1813 80 18412826880229354134 18222031 100 18131345319492199687 200 152 17749392524975954226 20291156 8 18408601440059309042 20369508 70 18338233868586850535 20600515 1 17987244326246989856 20832881 197 18260828190099339739 21033648 29 16916495952891935059 21250096 35 18408036290903323099 21421861 104 18339640173749591729 21650355 55 18269830913644937944 22112679 90 18339378365591652860 2255824 54 18194405712806355189 2297311 6 18130235852663078998 23366157 5 18192429903491575717 23419403 2 17844214442104993809 23559900 14 17631749269002373541 25147074 1 17772748518983136599 314173 41 18410859888245212427 3411729 13 17773311447003331504 394222 165 17697600244371505705 4409770 3 17901661571140916005 465052 167 18338527434239981891 4990 188 14995998869927706455 5104073 3 17986968534471711963 5902787 121 18342740744968280261 7364860 26 18127412465089193684 7970288 3 18411135827099470395 81228 2 17986402083043790233 8863177 126 17970924477747335475 90316 7 18268430131451898432 9841814 1 18342184413607084329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 8.73 3.24 1.31 4.46 4.06 0.09 -8.54 -1.62 -0.87 -0.34 -0.91 -0.2 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 911.451 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.57 11 -0.11 12 0.08 13 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.15 25 0.15 26 0.15 27 0.15 3 0.33 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.18 5 -0.24 6 -0.2 7 -0.15 8 0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 15 16 17 18 19 20 rings 6 3 6 9 11 12 13 rings 21 0 0 0 0 0 0 0 1 1