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47 48 49 50 51 52 53 54 55 56 57 5.1924 -5.5858 2.106 0.6945 -0.1801 2.8018 -1.6644 4.2124 -2.2296 0.504 1.9598 3.1425 0.0612 4.4982 -1.3858 -2.5462 2.9475 -1.7211 -3.7048 -4.0486 4.3154 -4.5308 -4.8385 0.7631 1.9866 -0.2314 -2.1745 0.4779 -0.0487 1.9312 2.4069 3.0097 3.084 0.6384 0.0945 5.1768 4.9743 -1.8008 -1.4193 -2.395 -2.2189 1.9887 3.566 3.4093 -2.726 -1.0656 -1.4261 -3.8724 -4.07 -4.2366 4.1629 5.3248 3.6054 5.3831 -4.4914 -4.7375 -5.9054 1.1309 -0.3772 -0.7231 -0.9249 0.3174 0.5443 0.1656 0.3989 -1.1652 1.6494 1.7593 -1.8203 -2.2217 -1.1231 -2.3853 1.3258 0.5562 0.1865 -1.3935 1.1655 0.8646 -0.2099 2.2797 -1.0189 -0.6252 0.3431 -1.0778 1.7807 2.4954 1.8479 2.6872 -2.6533 -2.2289 -3.0885 -2.2349 -1.3626 -1.5065 -3.2868 -2.5546 1.4003 2.2821 0.48 -0.2673 1.4914 -0.0089 -0.5599 1.1645 -1.5533 -2.2842 1.2363 1.9468 0.6793 0.3604 0.6686 3.2642 2.2287 2.204 0.3143 -0.9217 -0.3102 0.2583 -0.1088 0.232 0.399 -0.4188 -0.1939 0.2983 -0.1922 -0.0902 -0.2652 -0.3076 0.1913 -0.1507 1.7823 1.9468 0.1419 0.1333 -1.8767 -0.3103 -0.5511 1.3467 -1.4 -1.2092 -1.2908 1.3838 -0.1251 -1.2847 0.1837 -0.7881 0.925 0.0772 -1.3622 0.5192 -1.2178 -0.276 1.2737 -1.2367 0.2749 2.3014 2.153 2.1202 2.331 2.402 2.3411 1.2112 -0.3832 1.2108 -1.9538 -2.2636 -2.5377 1.1468 -0.2205 -1.6409 -0.3146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00039E8200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.0432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17203896279474296034 10411042 1 17041197940588629299 10498660 4 18412549799225941232 10646746 165 18410572877239799365 11315181 36 17775010094179174224 11370993 70 18413101771311428275 11578080 2 16556485265553853715 12011746 2 18343025497321620598 12236239 1 17821725070415025696 12403259 226 18269550710358205633 12403259 415 18272367590165490049 12592029 89 18334856095941900731 12633257 1 15285359552395677812 12670546 56 16370718201968999253 12788726 201 17988087677450862576 13140716 1 18267026055008257186 13224815 77 17846502538565263338 13533116 47 17775286032241978798 14790565 3 18195535796418084609 15099037 51 18410012134952315797 15196674 1 18411418388654349375 15420108 30 16401421780690901114 15536298 74 18272367568305407930 15788980 27 18040438780291576345 1601671 61 18334858307633773492 16752209 62 18340200886061883723 16945 1 18267581505927530962 17349148 13 17775290456237161001 18186145 218 17988647401967649155 18608769 82 18265900344454651763 19862831 5 17917994962236164905 200 152 17632857529721098067 20645477 70 18202285762793595790 20715895 44 18046621209990300757 21033648 29 18271796939166928217 21267235 1 18412272739386063495 21279426 13 18340487742458315935 21421861 104 17677599875023426202 221357 26 18343295973198419861 22393880 68 18342173328402053559 23402539 116 18342732992821602869 23402655 69 18342738498615975549 23559900 14 18343019956924617202 296302 2 16950286229819334467 3004659 81 18334859368960109366 3286 77 17560796585698499810 335352 9 18338235947456770542 34797466 226 17489310827458405180 34934 24 18409164429078613338 350125 39 18410580608819333161 3545911 37 18341614832081603202 4028521 119 18272370871277670371 4214541 1 18410856542850472981 474 4 17530970214917126372 495365 180 17418080045143240202 4990 188 17846502512842952060 5104073 3 18410575059035863275 542803 24 17603589625074201613 633830 44 17603869983280287507 69090 78 18342173379889004239 9709674 26 18339923847802317979 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 10.72 2.25 1.17 2.21 0.42 0.27 -2.64 -2.69 0.75 -0.21 -0.58 -0.27 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 979.51 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 19 0.06 2 -0.57 20 0.06 22 0.45 54 0.4 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 6 8 12 14 rings 6 3 4 5 6 10 11 rings 6 4 5 7 9 13 15 rings 6 7 9 16 19 20 22 rings 23 8 8 0 0 0 0 0 1 3