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46 47 48 49 50 51 52 53 54 55 56 57 4.5732 3.4114 2.9982 -4.4245 -4.9473 4.4854 -1.5457 -2.6967 -0.1576 0.1905 1.6188 -3.8326 -2.3033 -0.9438 -1.6678 0.9415 -3.1361 2.3434 2.6004 -3.0533 2.035 1.6869 -4.9623 2.4353 3.5255 3.3617 3.5763 -6.1125 -1.753 -0.2078 0.2181 -2.2707 -3.0673 -0.9967 -0.757 -1.0298 -1.3721 0.6922 0.9535 -3.5763 -3.1738 2.3558 -2.1908 -3.402 -3.8313 1.2504 2.9006 1.2893 1.1213 2.7229 1.6085 2.7722 -3.8156 4.2221 -5.7706 -6.7419 -6.7155 -2.0133 -2.1083 -3.5084 -1.7803 1.4335 2.4346 -1.0446 -0.146 -0.6842 0.8284 1.1603 -0.5197 1.3498 1.6793 -0.9738 -1.5956 -0.6557 -1.2693 0.2128 -0.4866 2.6439 0.9592 0.469 2.9525 0.6399 -2.2539 2.0532 0.2231 -2.085 -0.9132 1.057 1.6683 1.9742 1.5408 2.7439 -0.1983 -1.9247 -2.6401 -1.508 -1.4512 0.2619 -1.4479 -0.3768 -1.5189 0.1774 3.336 2.8736 -0.0022 1.7365 1.017 2.8136 3.9928 -2.4903 -0.0191 -0.0276 -0.5799 1.1336 -0.469 1.3769 -0.2463 0.1744 1.2788 1.7718 -0.0065 -0.5211 -0.5806 -0.4348 -1.007 0.473 -0.4151 -1.0365 1.5256 0.0038 1.8318 -0.5431 -0.2868 -1.9805 -0.782 -2.5442 0.5156 0.6469 0.5924 0.0472 1.0382 -0.423 -0.2985 -1.6525 0.6395 0.6343 -0.8955 -2.1214 -0.8652 1.9612 1.9827 -0.2227 1.098 2.4448 2.4295 -1.6242 -2.6453 -2.088 -2.3674 -1.1025 -1.4219 -2.8781 -3.0706 -2.9003 1.3499 0.7133 0.4375 1.0943 -1.4264 -0.0311 -0.494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000118C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261961859127429032 10498660 4 14836128805196100369 11405975 8 18410302393548876507 114674 6 18187363203681958978 11578080 2 17701791385460525113 11640471 11 17703235138310451264 12107183 9 17983304725008596353 12166972 35 17917712349098564803 12236239 1 18060698395300317103 12422481 6 18119779548722725104 12553582 1 18265608793395065350 12633257 1 17168703158352673473 12670546 56 18272373057890855649 12788726 201 17328582822420959146 12892183 10 18341619265020726081 13134695 92 18410576145963249454 13140716 1 17975130156571942552 13224815 77 18261960751162854573 13533116 47 18411422795818179387 13583140 156 17987237910002809697 13675066 3 18259704510606225141 13782708 43 16443356416452596715 14022347 108 16950289481141349445 14178342 30 18049163563929804627 14223421 5 18408316683785639068 14739800 52 17489579099637206833 14790565 3 17902805389730685844 14866123 147 17112692592687187290 14955137 171 18129111034966935630 15420108 30 18127675223336939186 15475509 84 18057329374965636952 16945 1 18335980982193944956 17349148 13 17823691052707891237 17492 89 18338241560995551899 1813 80 16877663461198586717 20511986 3 17845918732620197261 20715895 44 17772198509856375337 20832881 197 18042969770402204563 21033648 29 17676478424744887013 21452121 103 18411132558538661224 21756936 100 17551789653065060048 21859007 373 17678157323277001493 22149856 69 18264510523825072419 22182313 1 17968923215474378917 23419403 2 18117253905767324188 23559900 14 17822302291848705871 2748010 2 18188758462667887828 3411729 13 18340201986222267264 3421961 26 18410292471952811362 34797466 226 17131843088210557757 350125 39 18337115566182099916 3633792 109 18339066117996887701 437815 12 18125729989292901430 474 4 18200029701966307240 495365 180 18412546539181992979 5104073 3 18411145740589845763 513532 50 18060149751360849572 5895379 119 16557366842056292448 7288768 16 16695231594687008112 7364860 26 18411981377810953222 9709674 26 18114467854845224803 9971528 1 18261112967341365797 9981440 41 17906731758210503992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.8 10.27 2.97 1.64 8.68 0.53 -0.21 -0.22 2.74 -4.39 0.37 -0.08 -0.43 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.996 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 9 13 8 10 12 6 3 11 2 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.34 11 0.14 12 0.34 18 0.14 19 -0.28 2 -0.34 23 0.45 24 0.06 25 -0.14 26 1.02 27 0.49 28 0.06 3 -0.34 4 -0.68 5 -0.57 53 0.4 54 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 12 15 17 rings 6 11 19 21 24 25 27 rings 6 7 8 9 10 13 14 rings 6 9 10 11 16 18 19 rings 28 7 4 3 0 0 0 0 1 10