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48 49 50 51 52 53 54 55 56 57 58 59 -1.6772 -1.3827 -5.5226 -4.0489 -4.1109 1.3305 0.8963 3.4662 5.88 6.0332 -3.3285 -4.0863 -4.0978 -3.643 -3.5342 -2.1173 -2.0204 -1.6297 -0.1315 0.0831 1.0294 2.3491 2.4304 -1.0097 3.505 3.6707 4.7443 4.8272 -1.663 -1.3917 -2.6972 -2.426 -3.0788 6.8777 6.474 -3.7806 -4.1426 -3.8091 -1.6304 -1.6979 -0.5414 -2.057 -1.8927 -5.8206 -3.5874 -3.782 3.7368 -1.3632 -0.8921 -2.7183 4.3733 7.6421 6.4551 7.3586 6.5705 5.7795 7.455 -2.9348 -4.4229 2.3201 0.693 1.934 4.3319 0.9523 -1.7506 2.2827 2.592 1.3723 -1.3776 -3.8047 -4.9446 1.986 3.3611 0.8743 3.3836 1.0122 4.6868 0.1507 -1.1702 1.0722 0.4516 -0.9338 -2.1581 1.2342 -1.5466 0.6189 -0.7687 -2.5225 -2.7298 -3.4579 -3.665 -4.0291 1.1128 -1.5639 1.8347 3.6068 -0.0985 3.2885 0.3295 4.6662 4.8231 5.5522 2.0174 4.141 0.1939 -2.6277 -2.0835 -2.4563 -4.1064 2.9374 0.4453 0.693 2.0632 -0.6011 -2.2112 -2.0459 -3.3078 -5.0766 -1.0418 0.6603 0.4635 0.9374 -1.7247 0.1547 0.5399 0.2848 -0.0696 -0.3122 -1.9366 0.4817 0.4665 -0.0243 -0.4201 -0.191 -0.5716 -0.8179 0.4616 0.3226 0.4192 0.2264 0.1042 0.361 0.1686 -0.0767 -0.0127 -0.1353 -0.8167 1.5751 -0.7805 1.6113 0.4336 0.9148 -1.6556 1.5052 -0.9688 0.003 0.7878 -1.3677 -0.9416 -1.8174 -0.2024 -0.4585 1.7717 -2.2368 -0.1711 -1.7658 2.5013 2.5601 0.2179 0.5075 1.8344 1.1648 -2.1675 -2.2003 -1.6303 -2.6743 -0.4216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005122AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.6032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410577314848273498 10119406 146 18195534684280200070 10254770 206 17614554840661365026 10411042 1 18049160274180424691 1100329 8 18046900490307645994 11007060 377 18341328912125224721 11062273 19 17254550496651018151 11115154 58 17981866839126480159 11578080 2 17345175895391445187 11991303 11 18261120612325163198 12788726 201 18190446333028331675 13140716 1 18265051525282417553 13540713 4 18273500075037568074 13690498 29 18268448952615872486 13757389 114 18264224533835374660 138480 1 16752402389478550475 140371 6 17613721835172182936 14068700 686 18125436664954907000 14713325 29 18411419531411666431 14790565 3 18122907516747185873 15042514 8 18336833082230543659 15082195 135 18043528533216537676 15361156 5 18263945374262806326 15775530 1 17843097445664635138 15927050 60 18337391517720624323 15968369 153 18129082593429549019 16087824 20 18410008859016064039 16628084 112 17182224622061477054 1813 80 17838077127012233295 19301679 30 18265621055331945426 19319366 153 17982166713236469665 19958102 18 18265329508951311636 20101258 96 18194688291826875347 20587220 17 17265850247013150753 20587220 46 14681820264178991151 21033648 144 18342172263656540772 21033648 29 18266732498621352560 21133410 62 18115289105097101335 21133410 90 17273985817051102179 21236236 1 18338232773148981762 21307412 95 17842860832429154502 21641784 216 18045234975146632540 21703447 108 18123174960809065306 23536364 44 18190159360730923943 23559900 14 18342455933714577800 255183 313 18340505395443796435 283562 15 18261951976439856138 3380486 145 18264226844501178817 3610482 184 17969241017959627990 38695281 34 18122906421841384897 4058900 60 17903928759647972529 4073 2 18410292528367362298 44062 13 18411706474219082230 5104073 3 18411130369107654242 513202 73 18339089296891782034 5171179 24 17771051980466917769 59025328 239 17340659179155849471 5969126 39 18196646513404175526 59755656 520 18337673005892609191 6698420 124 18057616364838390464 6700243 42 17768287765553918454 70251023 43 17477469276844648615 9658208 31 18341326691790676096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.85 12.79 6.44 1.2 20.63 1.24 0.23 -1.93 1.25 -11.77 -0.09 -0.47 0.72 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1422.274 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 23 28 18 20 8 25 21 27 19 26 12 10 15 11 7 22 9 6 14 24 17 13 5 16 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 -0.36 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 58 0.45 59 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 22 23 25 26 27 28 rings 6 24 29 30 31 32 33 rings 6 6 19 20 21 22 23 rings 35 5 5 0 0 0 0 0 1 57