3158 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 7 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 10 11 9 20 21 4 5 8 6 12 11 14 10 13 8 9 22 23 24 25 26 27 28 15 16 29 17 30 18 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 3 4 5 8 7 24 3 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 -2.6616 4.4813 -0.2852 -0.0253 -1.6513 -0.5727 2.2041 0.7974 3.1178 -1.4059 -2.7055 0.7324 -0.3519 -1.9402 -3.9877 0.9492 0.4087 -3.2143 -4.2394 5.3549 4.9953 2.5176 2.3029 0.6803 3.0855 2.7436 -1.6233 -0.8772 1.1362 -0.7729 -1.1776 -4.803 1.5324 0.5753 -3.4041 -5.2342 5.4248 6.3651 4.989 6.0675 4.8653 4.5385 -0.8316 1.0908 0.3647 -1.0929 0.9537 -1.8957 0.66 1.1663 1.6089 -1.2564 0.3428 -1.6867 -3.2788 2.1402 0.919 -3.0648 -3.8593 2.7119 2.1007 1.9754 0.9317 0.6033 -0.3275 2.2463 2.6142 1.6981 -1.9877 -0.4341 -1.0961 -3.9132 2.6343 0.4429 -3.5196 -4.9326 3.6263 2.5354 2.9764 1.5564 2.0758 0.7008 1.835 0.0794 1.2019 0.5258 -0.3319 -0.3637 -0.2188 0.6501 -0.2722 -0.2886 0.5023 1.7252 0.4919 -1.384 0.6349 -0.9277 0.4826 -1.388 -0.3796 -0.915 -0.2082 1.2985 -0.8355 -1.3196 0.1899 -0.233 0.0597 1.5308 2.5125 2.2254 -2.2025 1.4106 -1.5271 1.0235 -2.1834 -0.3861 -1.4693 -0.2014 0.8574 1.3669 2.3265 -0.8127 -1.4425 -1.3481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C5600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14134921620996371901 107951 10 17895486868763746602 1100329 8 16827002058579462376 12788726 201 17979329156955611666 13004483 165 17548406463753160114 13140716 1 18264208019480067970 13540713 4 17898580770236237273 13681431 1 17553480280312933398 15042514 8 18047758379632852219 15230672 131 18335989697637786462 15664445 248 17193484741820273767 17980427 23 17603873338050841933 18915476 22 18128828451566545079 21033648 29 18272358811342618712 21524375 3 18412823611817277173 21731228 192 18410854382244455288 22182313 1 17897461510264236913 22224240 67 18341613746177960361 23402539 116 18194680591335953623 23419403 2 17980518626425248739 23559900 14 17971770877491348686 23598288 3 18044943613139160932 23728640 28 18265606766175321698 2748010 2 18117871882942253899 3298306 158 18339928117437472062 3380486 77 17117494705422218463 3729539 64 18055091878110160374 5265222 85 18264224668028627140 532947 4 18269840805244901022 6138700 20 18124036724691567134 633830 44 17560815290054616520 7364860 26 18050567348573892583 81228 2 17693074667290537818 90316 7 17832997417661858026 9862522 239 18408880771762715514 9981440 41 18409163286258928849 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.32 8 4.18 1.31 7.89 3.94 -0.12 -9.87 -1.47 0.14 0.64 0.2 0.35 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 906.383 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 12 11 13 10 9 4 3 6 8 2 14 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.42 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.27 21 0.27 24 0.15 29 0.15 3 -0.06 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 0.03 6 -0.14 7 0.14 8 -0.29 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 6 4 6 12 13 16 17 rings 6 5 11 14 15 18 19 rings 7 1 3 4 5 6 10 11 rings 21 0 0 0 1 0 1 0 1 1