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54 55 56 57 58 59 60 61 62 -3.1177 2.5778 -3.1424 3.8369 -2.4298 2.4269 -4.3659 4.7349 -4.3016 3.9334 -2.2935 -3.5076 4.0839 4.0656 -1.1468 1.289 -2.8336 1.5561 -5.4404 6.1198 -0.0208 -5.2987 4.5238 -6.4565 6.7108 -6.3857 5.9194 -2.2514 1.214 -1.3896 -2.8502 -1.9784 -2.6097 -4.0796 -4.1133 3.9194 5.1137 3.4187 5.095 3.8872 3.4005 -1.1582 1.3339 -3.7452 -2.1117 0.7147 1.9469 -5.4986 6.7338 -0.1945 -5.2693 3.9459 -7.311 7.7937 -7.187 6.3984 -1.3317 -2.9451 -2.0019 2.0857 0.8536 0.4343 0.5285 -0.5877 0.5764 1.4543 0.9317 0.8 -0.1073 0.2257 -0.1083 -0.9314 -0.3792 1.8394 2.323 2.2582 1.6311 1.5114 0.6474 -1.6125 -0.6787 0.1495 0.9079 -0.6749 -2.1854 -1.2554 -1.1135 -1.2535 -2.2712 -0.656 -1.9693 0.1135 -0.7444 -1.256 2.3654 2.5438 1.603 1.7593 2.6982 3.1935 2.6306 1.6481 3.1274 2.7105 2.5967 0.9338 1.4592 -1.4394 -2.5315 -0.6823 1.043 -0.133 -0.6856 -3.1018 -1.7108 -1.2033 -1.7074 -3.2466 -0.9183 -1.496 -0.5663 -2.3648 -1.1031 -2.7373 -1.0474 -0.0078 1.3048 -0.0724 -0.0198 -0.0452 0.7692 -0.0476 -0.6208 -0.0111 2.1468 2.0887 1.1687 -1.3598 -0.0469 -0.0584 -2.4862 0.0205 1.4304 -0.0573 -0.0332 -1.3983 0.0156 0.6647 -0.03 -0.7382 0.0061 -2.9895 1.4543 2.5208 3.0175 1.5686 2.4322 1.4728 2.9708 2.0951 1.1947 1.1872 -1.4201 -2.2537 -1.413 -0.1442 -0.0956 -3.0207 -2.6269 -0.6505 -0.4372 2.5133 -0.0853 0.1252 -2.4817 0.0533 1.158 -0.0363 -1.3154 0.0292 -2.4544 -2.8845 -4.052 1.9868 2.0172 1.476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069805F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.0375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14404902544280011759 11421498 54 17417536804663203058 12166972 35 18202003231281258904 12236239 1 17988925569624577248 12422481 6 17059212519554543902 12596602 18 17988361567889367793 12616971 3 17846493742620213756 13402501 40 17822293495956130747 13533116 47 18342740749421828224 13782708 43 17676204662843825954 14840074 17 18059859514846222109 14849402 71 17560792299870311056 14910302 57 17458621228902180847 15238133 3 14908184165808537682 15510800 12 17532665722926973923 15961568 22 15503230028034748956 16110190 28 14333113200445239507 16114785 44 17097216018378431805 17857418 61 18272089391889850432 19377110 9 17632290203132926328 19489759 90 15936408931575576167 19958102 18 16515682204416019138 20028762 73 18343582915474060094 21033648 29 17822280284900647876 21623969 137 18409731746845398542 21792961 116 17749398002188508118 22061861 79 18040715870143581612 22393880 68 17895184455235560714 23522609 53 18055667050776225409 23559900 14 17313388949797491604 34797466 226 16660935472947074508 4015057 19 18188500167240024289 4098825 35 18187362087364884605 44880568 143 17022900142497412789 46194498 28 17458343074426067772 508706 21 17167865235981649123 5104073 3 18060701667343100424 5364581 5 14044870759777924370 54039377 194 18271249322895762446 5912855 24 17700401761471058614 59755656 215 17458340836167870314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.84 17.2 2.29 1.94 1.98 0.09 -0.73 -6.66 0.11 2.9 0.34 -3.06 0.16 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.04 10 0.1 15 -0.14 16 -0.15 17 0.35 18 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.2 4 0.28 42 0.15 43 0.15 48 0.15 49 0.15 5 0.32 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.04 7 -0.14 8 -0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 2 4 6 8 10 rings 6 7 9 19 22 24 26 rings 6 8 10 20 23 25 27 rings 29 0 0 0 2 2 0 0 1 1