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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 1.109 -2.4847 0.4824 1.7183 0.4431 -2.4933 1.5278 0.3984 0.2219 -0.4546 1.3219 2.8483 0.0254 3.2216 0.5016 -1.9142 3.6366 4.4515 4.8993 4.385 -0.683 0.1297 -3.881 -4.1042 -4.7577 -1.0461 -0.683 -4.1798 -4.6402 2.3651 0.3252 -0.3721 -0.3811 2.2882 0.9262 3.7132 2.6801 2.3854 1.1742 -0.4318 2.7825 4.3113 5.2468 4.231 5.2007 3.7084 4.4593 5.9872 -1.0083 -1.9363 -4.2057 -4.4716 -5.801 -5.0636 -3.3241 1.2733 -1.6319 -0.9533 -4.8616 -3.1924 -3.9013 -5.5944 -0.9183 -0.8673 -4.5399 0.0949 -2.2366 0.9067 -1.0544 0.2273 -0.6555 0.3274 -2.3561 0.0205 -0.972 1.3958 0.025 0.0462 2.3674 1.3817 2.8392 3.4706 -0.8371 -3.4041 0.8319 1.3718 1.7408 -1.9922 -3.2205 2.8857 3.1211 -1.1736 1.1605 -1.5557 1.3527 -2.7194 -3.1488 -0.3826 -0.6627 1.8271 0.8822 0.3659 2.7653 1.8843 0.761 0.9972 3.8752 4.3003 3.3529 2.9206 0.1331 1.6677 -0.2112 1.7577 1.4067 1.007 1.0824 -0.4697 -1.8407 -4.0996 3.3399 3.3371 3.7313 3.6567 4.4737 1.6817 -0.8209 0.6475 -0.4252 0.1743 1.5413 0.0095 2.2713 1.2904 0.7468 -0.2617 -0.8477 -0.7867 3.6121 1.0912 0.3138 -1.6888 -1.7227 -0.4279 -1.9807 -1.137 -0.2106 -1.6176 0.6427 -2.7545 -2.3731 -1.4401 -0.0014 2.2375 -0.5607 2.4687 1.6842 0.373 1.394 0.2823 -1.1024 -1.3534 3.5005 4.072 0.8711 1.0315 -1.2578 -2.6894 0.1797 -0.6632 -2.5853 -1.8123 -2.3387 -0.2035 -0.1315 1.6992 0.5833 -2.0047 -2.3278 5.3205 -3.6542 -2.946 -2.1661 -1.5922 0.5307 0.0365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421D1E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18125753233650678073 1100329 8 16697753603335340611 11578080 2 17538612808883922959 11582403 64 18187370943096364250 11725454 13 18188225259278351556 12633257 1 15864355812909869692 12788726 201 17981869045789811823 12930653 34 17531539770762390609 12969540 114 18271534177236371900 13149001 5 16916500492440050336 133893 2 17698746717277112779 14142880 1 17532931838324569116 14747281 78 17829365442950547876 14955137 171 17972018259777266690 15163728 17 18338254686077505053 15463212 79 18268418208495778988 15849732 13 18268982086885173322 15878777 1 16197907830698789906 17980427 23 17830140568541212800 17980427 26 17531516625368540842 20600515 1 16745914197112054284 21033648 29 18342463694056798336 21285901 2 16193359520398401975 21304303 282 18052512629562137086 21756936 100 17823983536097718988 21860390 5 17973998458032028357 22393880 68 16628527265245861981 22907989 373 15910830005105871444 23559900 14 18194396689248793571 27425 322 18044370527590513317 2838139 119 18408325497053801508 3388396 114 16606900249042247172 376196 1 18187654586984664888 394222 165 18409163273215725754 44802255 64 18122936323883683636 46194498 28 18122628245800718509 484985 159 15910554019033737702 550186 7 17970087714310111555 57527585 103 16088677273107587748 5951187 136 17539394437477873501 59755656 520 17486525768884319364 7288768 16 17459189749813774728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 8.31 4.54 3.23 1.09 1.91 3.09 -13.62 -3.81 -0.67 -3.03 -0.53 1.58 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 10 20 18 19 7 13 2 4 12 11 5 16 8 6 15 21 17 3 14 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.3 26 -0.15 27 -0.14 3 -0.57 4 -0.81 49 0.15 5 -0.47 50 0.37 56 0.4 57 0.15 58 0.15 6 -0.73 7 0.27 8 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 5 23 24 25 28 29 rings 6 5 13 21 22 26 27 rings 8 4 5 7 8 9 10 11 13 rings 29 4 4 0 0 0 0 0 1 2