data_-418.218_artemisinin_1_351375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 9.892 _cell_length_b 17.5709 _cell_length_c 22.0293 _cell_angle_alpha 106.3277 _cell_angle_beta 53.8561 _cell_angle_gamma 59.4607 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.107554280 0.523452850 0.336453100 O2 O -0.133507550 0.665500540 0.394292770 O3 O 0.570705630 0.353808640 0.113261620 O4 O 0.287797710 0.378114320 0.136866020 O5 O 0.010825120 0.391470420 0.173080070 C1 C 0.070102260 0.689100090 0.284139390 C2 C 0.361891870 0.593598080 0.228349600 C3 C 0.390815950 0.536001770 0.267949940 C4 C 0.425260290 0.431090570 0.227666730 C5 C 0.333632360 0.442876830 0.149484660 C6 C 0.004577400 0.625249920 0.288686140 C7 C -0.273693990 0.713500340 0.337644110 C8 C -0.200230190 0.713036900 0.253488710 C9 C -0.157971620 0.785891080 0.257947460 C10 C 0.121778170 0.700127620 0.207676110 C11 C -0.328749170 0.646041070 0.343376850 C12 C -0.002319850 0.463781150 0.211198360 C13 C -0.603732940 0.725434980 0.392385860 C14 C 0.141921770 0.782739990 0.219480230 C15 C 0.645989680 0.300114850 0.187146590 H1 H -0.507704760 0.838867680 0.443055620 H2 H -0.408784380 0.781967900 0.294239570 H3 H 0.027285520 0.590704640 0.147283430 H4 H -0.102741210 0.783383320 0.196583710 H5 H -0.399411340 0.913062430 0.363333830 H6 H 0.364933850 0.577041130 0.098757130 H7 H -0.166435110 0.812120460 0.391898410 H8 H 0.602633630 0.488183050 0.116736190 H9 H 0.334861480 0.667678060 0.262843410 H10 H 0.616179770 0.464700710 0.216036400 H11 H 0.173334860 0.636877240 0.377637770 H12 H 0.456180410 0.414864850 0.069781720 H13 H -0.408501570 0.669526010 0.416919300 H14 H -0.841112730 0.855841270 0.490449940 H15 H -0.648396680 0.681636420 0.405131330 H16 H -0.530866660 0.698403400 0.319262430 H17 H 0.358925500 0.715994100 0.172450110 H18 H -0.087926420 0.903903930 0.326722640 H19 H 0.166076180 0.793941500 0.168870250 H20 H 0.908725940 0.209974910 0.090371860 H21 H 0.628415450 0.243180070 0.173883480 H22 H 0.565343970 0.350258350 0.265330650 O6 O 0.352487400 0.965782920 0.291043700 O7 O 0.414094970 0.999524930 0.235432870 O8 O -0.208651980 1.231197010 0.515409800 O9 O 0.050272270 1.230115920 0.492340520 O10 O 0.352311800 1.191968120 0.456050090 C16 C -0.052013390 1.233031980 0.348702590 C17 C -0.247113410 1.233936120 0.403172720 C18 C -0.075232320 1.094920360 0.361092720 C19 C 0.014680510 1.077837470 0.399977500 C20 C -0.092198240 1.260175400 0.480773650 C21 C 0.143115720 1.169789890 0.342698240 C22 C 0.325700010 1.175145770 0.295049710 C23 C 0.080543240 1.343648660 0.381338020 C24 C -0.092053350 1.398610600 0.378349420 C25 C -0.283687090 1.398184820 0.427401570 C26 C 0.520986230 1.105116140 0.287720510 C27 C 0.302805570 1.181193930 0.418588980 C28 C 0.718176680 1.101795630 0.239807550 C29 C -0.439823670 1.448930620 0.417140550 C30 C -0.013407870 1.020140710 0.438095090 H23 H 0.515272960 1.093437210 0.190163200 H24 H 0.220530690 1.341803590 0.341521930 H25 H -0.110822020 1.430432760 0.487124450 H26 H -0.268040320 1.519301430 0.441214610 H27 H 0.100642750 1.319308150 0.273546720 H28 H -0.493533800 1.488518060 0.535924330 H29 H 0.149488460 1.144461230 0.241355530 H30 H -0.495392010 1.346616520 0.514877630 H31 H -0.295247830 1.233624420 0.369506660 H32 H -0.249589280 1.116323920 0.412285550 H33 H 0.156805010 0.979923110 0.251210200 H34 H -0.318005180 1.389238020 0.561743030 H35 H 0.703781210 0.980824940 0.212881930 H36 H 0.885192920 1.040424160 0.142593550 H37 H 0.872297310 1.038308050 0.225797990 H38 H 0.549519470 1.222518770 0.314148700 H39 H -0.605175780 1.465155300 0.463439870 H40 H -0.241825880 1.359101420 0.310266670 H41 H -0.591753880 1.562792910 0.469342550 H42 H -0.280137310 1.114160560 0.534860080 H43 H 0.086611550 0.996196470 0.450443230 H44 H 0.127482790 0.911153450 0.359106240 O11 O 0.079547030 0.719503380 0.819085360 O12 O 0.229243690 0.703941370 0.726941330 O13 O -0.455553720 0.995427860 1.014806200 O14 O -0.173812660 0.983315170 0.981036790 O15 O 0.129137670 0.943499850 0.945192280 C31 C -0.129472200 0.894945960 0.783146540 C32 C -0.378892860 0.927064370 0.859568330 C33 C -0.296671480 0.827918380 0.862010340 C34 C -0.261796310 0.843717210 0.922243350 C35 C -0.276443970 0.990854260 0.953105450 C36 C 0.012000030 0.859207870 0.801193920 C37 C 0.247986100 0.834551320 0.731485640 C38 C 0.076005360 0.976164440 0.777417460 C39 C -0.041732970 1.002114550 0.750473240 C40 C -0.283507720 1.030201090 0.820001610 C41 C 0.384483320 0.794336610 0.750736140 C42 C 0.106828980 0.913993670 0.898948260 C43 C 0.627120160 0.764994250 0.684391520 C44 C -0.381458390 1.049553920 0.784773860 C45 C -0.383136190 0.835899950 1.000681410 H45 H 0.465524720 0.727629330 0.621802990 H46 H 0.254565180 0.952020720 0.722108980 H47 H -0.139401350 1.086360060 0.886091870 H48 H -0.166372860 1.104197610 0.784835200 H49 H 0.181143810 0.896574440 0.639802440 H50 H -0.516812500 1.143806900 0.931036940 H51 H 0.095963430 0.782929160 0.673023600 H52 H -0.632651130 1.054277700 0.965388410 H53 H -0.393673430 0.905560050 0.813865330 H54 H -0.502488760 0.869278830 0.924579990 H55 H -0.063232570 0.700411630 0.759888310 H56 H -0.461233750 1.108122240 1.009121920 H57 H 0.524536010 0.682977860 0.701443370 H58 H 0.833704040 0.673542210 0.576412490 H59 H 0.735271980 0.723737450 0.691935440 H60 H 0.498345620 0.874271650 0.734453800 H61 H -0.578266830 1.085190880 0.842834220 H62 H -0.161209130 0.937114400 0.675897130 H63 H -0.477778160 1.141614340 0.807279230 H64 H -0.658169660 0.943617050 1.094452110 H65 H -0.318032550 0.831691030 1.027373040 H66 H -0.266366750 0.729779400 0.939261980 O16 O 0.941518850 0.221278660 -0.190404620 O17 O 0.638839010 0.383487220 -0.098465870 O18 O 1.307179790 0.118692170 -0.383759990 O19 O 1.028033570 0.139993630 -0.361020980 O20 O 0.778546640 0.138648820 -0.336102590 C46 C 0.699699080 0.480472330 -0.147920340 C47 C 1.014597910 0.380603690 -0.218689620 C48 C 1.138511260 0.277525640 -0.221778070 C49 C 1.220599830 0.157313450 -0.288624740 C50 C 1.031074600 0.221056170 -0.326296900 C51 C 0.695218440 0.390513620 -0.172947140 C52 C 0.392664500 0.484418700 -0.108980450 C53 C 0.373027940 0.533709600 -0.154846660 C54 C 0.356255700 0.630806930 -0.121101010 C55 C 0.656639500 0.541094950 -0.184713390 C56 C 0.403196680 0.388714460 -0.134889640 C57 C 0.744145170 0.215220290 -0.284373210 C58 C 0.111801450 0.470398730 -0.074686630 C59 C 0.617255570 0.647354010 -0.142826930 C60 C 1.512418300 0.000077260 -0.366427120 H67 H 0.164782900 0.595135160 0.001712190 H68 H 0.148340930 0.605487590 -0.103500300 H69 H 0.590830170 0.427685860 -0.264682120 H70 H 0.345517890 0.663755610 -0.155472660 H71 H 0.119298190 0.744070920 -0.009662440 H72 H 0.887784230 0.435548140 -0.296319960 H73 H 0.473964640 0.586575510 -0.036961070 H74 H 1.224750310 0.300965540 -0.324189860 H75 H 0.960656600 0.461880490 -0.168200460 H76 H 1.369720660 0.209062840 -0.280184950 H77 H 0.953565460 0.351912500 -0.119228810 H78 H 1.089948330 0.229475000 -0.381460210 H79 H 0.384411730 0.377458300 -0.084940300 H80 H -0.132091020 0.592467750 0.034161210 H81 H 0.119743020 0.402916080 -0.086613730 H82 H 0.127263510 0.476581920 -0.125941590 H83 H 0.841502250 0.582281370 -0.196638240 H84 H 0.399296580 0.751167940 -0.032932320 H85 H 0.575227940 0.692913640 -0.165525210 H86 H 1.747739390 -0.067636310 -0.457259580 H87 H 1.530138450 -0.070052370 -0.398092460 H88 H 1.474428970 0.022665130 -0.302522010 #END data_-410.272_artemisinin_1_336761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 14.3601 _cell_length_b 8.6917 _cell_length_c 27.0773 _cell_angle_alpha 71.2769 _cell_angle_beta 33.0533 _cell_angle_gamma 91.3372 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.717019110 0.801540370 0.375229040 O2 O 0.540719200 0.805708980 0.467802880 O3 O 0.885690290 0.907337660 0.364650570 O4 O 0.946102010 1.197374630 0.279708720 O5 O 1.022143520 1.465872010 0.179307050 C1 C 0.437597100 0.750266800 0.604558900 C2 C 0.509083460 0.613386220 0.598197350 C3 C 0.596594690 0.562559530 0.520928320 C4 C 0.781568170 0.744095010 0.393736690 C5 C 0.808161420 1.023753790 0.387782170 C6 C 0.578601780 0.910578300 0.486573680 C7 C 0.516290600 1.054268140 0.489425420 C8 C 0.502810970 1.144792320 0.534325180 C9 C 0.352817500 0.983440740 0.653936520 C10 C 0.410236740 0.837454540 0.655455780 C11 C 0.659666880 1.202818720 0.370358820 C12 C 0.888868800 1.303703510 0.269350590 C13 C 0.612255040 1.353655390 0.361983740 C14 C 0.249709300 0.676242180 0.778539860 C15 C 0.942603330 0.713804760 0.305361970 H1 H 0.359881640 0.965188440 0.552348820 H2 H 0.450345590 1.239798890 0.539660880 H3 H 0.656304680 1.240253460 0.473211860 H4 H 0.346311590 1.050092780 0.684276360 H5 H 0.195972900 0.901883080 0.716402110 H6 H 0.559547100 0.919241510 0.600136590 H7 H 0.286056400 0.662387450 0.662690790 H8 H 0.627500450 0.681191720 0.567447800 H9 H 0.378511460 0.475333490 0.685780840 H10 H 0.648772950 0.473237260 0.521147700 H11 H 0.477847970 0.474204980 0.555057010 H12 H 0.825389050 1.075537090 0.412753880 H13 H 0.635280970 1.114035130 0.357514110 H14 H 0.449153330 1.278766430 0.432050620 H15 H 0.707279640 1.441840490 0.279370530 H16 H 0.645692970 1.455269780 0.366924200 H17 H 0.295975760 0.581152220 0.780907030 H18 H 0.099073610 0.583093190 0.836855630 H19 H 0.228335060 0.742132950 0.813674830 H20 H 1.022229550 0.699480800 0.302436200 H21 H 1.055500750 0.841197510 0.219990830 H22 H 0.869119110 0.580932000 0.329075360 O6 O -0.189599090 0.770370080 0.578538150 O7 O -0.013299170 0.757353720 0.494812060 O8 O -0.358270260 0.517058550 0.736630840 O9 O -0.418681960 0.336493560 0.712100710 O10 O -0.494723460 0.192758030 0.687740540 C16 C 0.089822930 0.642405950 0.528445980 C17 C 0.018336560 0.720523260 0.593570800 C18 C -0.069174670 0.838376780 0.603813000 C19 C -0.254148150 0.726251070 0.661594860 C20 C -0.280741380 0.431908090 0.682233570 C21 C -0.051181740 0.577060210 0.551465440 C22 C 0.011129440 0.489978070 0.492006000 C23 C 0.024609090 0.323134010 0.523426120 C24 C 0.174602550 0.395256370 0.493043990 C25 C 0.117183300 0.480784810 0.551982500 C26 C -0.132246830 0.436184420 0.516315670 C27 C -0.361448740 0.308114160 0.644509360 C28 C -0.084834980 0.349509750 0.460528750 C29 C 0.277710740 0.556356450 0.514539130 C30 C -0.415183310 0.772255610 0.734255290 H23 H 0.167538400 0.609619920 0.398520450 H24 H 0.077074470 0.269921420 0.476296440 H25 H -0.128884630 0.196405770 0.615806520 H26 H 0.181108460 0.274430560 0.516877920 H27 H 0.331447150 0.508727450 0.398664990 H28 H -0.032127050 0.360325860 0.645973660 H29 H 0.241363640 0.765562210 0.435037180 H30 H -0.100080420 0.595799860 0.681238230 H31 H 0.148908560 0.813981010 0.550582290 H32 H -0.121352930 0.875082040 0.656210640 H33 H 0.049572050 0.977220690 0.519194970 H34 H -0.297969000 0.312953750 0.724432900 H35 H -0.107860930 0.575043330 0.479085060 H36 H 0.078266720 0.447366670 0.367493920 H37 H -0.179859590 0.331526470 0.472940150 H38 H -0.118272910 0.204576500 0.498907140 H39 H 0.231444280 0.600445610 0.563172760 H40 H 0.428346420 0.683509580 0.422219230 H41 H 0.299084990 0.441569980 0.528299860 H42 H -0.494809530 0.712804880 0.810955750 H43 H -0.528080730 0.702707720 0.761781570 H44 H -0.341699090 0.931185820 0.684484460 O11 O 0.717019120 0.301540370 0.875229040 O12 O 0.540719200 0.305708980 0.967802880 O13 O 0.885690290 0.407337670 0.864650570 O14 O 0.946102000 0.697374640 0.779708720 O15 O 1.022143520 0.965872020 0.679307050 C31 C 0.437597100 0.250266800 1.104558900 C32 C 0.509083460 0.113386230 1.098197350 C33 C 0.596594690 0.062559540 1.020928320 C34 C 0.781568170 0.244095020 0.893736690 C35 C 0.808161420 0.523753800 0.887782170 C36 C 0.578601780 0.410578310 0.986573680 C37 C 0.516290600 0.554268140 0.989425420 C38 C 0.502810960 0.644792320 1.034325180 C39 C 0.352817500 0.483440740 1.153936520 C40 C 0.410236740 0.337454540 1.155455780 C41 C 0.659666870 0.702818720 0.870358820 C42 C 0.888868790 0.803703520 0.769350590 C43 C 0.612255040 0.853655390 0.861983740 C44 C 0.249709290 0.176242180 1.278539860 C45 C 0.942603340 0.213804770 0.805361970 H45 H 0.359881640 0.465188440 1.052348830 H46 H 0.450345580 0.739798890 1.039660880 H47 H 0.656304680 0.740253460 0.973211870 H48 H 0.346311580 0.550092780 1.184276360 H49 H 0.195972890 0.401883080 1.216402110 H50 H 0.559547090 0.419241510 1.100136590 H51 H 0.286056390 0.162387450 1.162690800 H52 H 0.627500450 0.181191730 1.067447800 H53 H 0.378511460 -0.024666500 1.185780840 H54 H 0.648772950 -0.026762740 1.021147700 H55 H 0.477847970 -0.025795020 1.055057000 H56 H 0.825389040 0.575537100 0.912753880 H57 H 0.635280970 0.614035140 0.857514110 H58 H 0.449153330 0.778766420 0.932050620 H59 H 0.707279640 0.941840490 0.779370530 H60 H 0.645692970 0.955269780 0.866924200 H61 H 0.295975750 0.081152220 1.280907030 H62 H 0.099073610 0.083093180 1.336855640 H63 H 0.228335050 0.242132950 1.313674830 H64 H 1.022229560 0.199480810 0.802436200 H65 H 1.055500760 0.341197520 0.719990830 H66 H 0.869119110 0.080932010 0.829075360 O16 O 0.810400920 0.270370070 0.078538150 O17 O 0.986700830 0.257353720 -0.005187940 O18 O 0.641729750 0.017058550 0.236630840 O19 O 0.581318040 -0.163506440 0.212100710 O20 O 0.505276530 -0.307241980 0.187740540 C46 C 1.089822940 0.142405950 0.028445980 C47 C 1.018336570 0.220523260 0.093570790 C48 C 0.930825340 0.338376780 0.103813000 C49 C 0.745851860 0.226251070 0.161594850 C50 C 0.719258620 -0.068091910 0.182233570 C51 C 0.948818260 0.077060200 0.051465440 C52 C 1.011129440 -0.010021930 -0.007994000 C53 C 1.024609080 -0.176865990 0.023426120 C54 C 1.174602550 -0.104743630 -0.006956010 C55 C 1.117183300 -0.019215190 0.051982500 C56 C 0.867753170 -0.063815580 0.016315670 C57 C 0.638551250 -0.191885840 0.144509370 C58 C 0.915165010 -0.150490250 -0.039471250 C59 C 1.277710750 0.056356450 0.014539130 C60 C 0.584816700 0.272255600 0.234255290 H67 H 1.167538390 0.109619920 -0.101479550 H68 H 1.077074460 -0.230078580 -0.023703560 H69 H 0.871115370 -0.303594230 0.115806520 H70 H 1.181108460 -0.225569430 0.016877920 H71 H 1.331447150 0.008727450 -0.101335020 H72 H 0.967872950 -0.139674140 0.145973660 H73 H 1.241363640 0.265562210 -0.064962830 H74 H 0.899919590 0.095799860 0.181238230 H75 H 1.148908570 0.313981010 0.050582280 H76 H 0.878647080 0.375082040 0.156210630 H77 H 1.049572060 0.477220690 0.019194960 H78 H 0.702031000 -0.187046250 0.224432900 H79 H 0.892139070 0.075043330 -0.020914940 H80 H 1.078266720 -0.052633330 -0.132506080 H81 H 0.820140410 -0.168473530 -0.027059850 H82 H 0.881727080 -0.295423500 -0.001092850 H83 H 1.231444290 0.100445620 0.063172760 H84 H 1.428346430 0.183509580 -0.077780780 H85 H 1.299084990 -0.058430020 0.028299860 H86 H 0.505190480 0.212804880 0.310955740 H87 H 0.471919280 0.202707710 0.261781570 H88 H 0.658300920 0.431185810 0.184484460 #END data_-406.934_artemisinin_1_317980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 24.7376 _cell_length_b 17.2103 _cell_length_c 12.72 _cell_angle_alpha 83.069 _cell_angle_beta 149.7032 _cell_angle_gamma 71.5497 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.364304140 0.352917310 1.393572890 O2 O 0.219540450 0.411277430 1.066924440 O3 O 0.559611240 0.293486580 1.605829940 O4 O 0.297455920 0.538714480 1.126156130 O5 O 0.051018360 0.771242040 0.704509280 C1 C 0.324808720 0.316691670 1.083418490 C2 C 0.539646810 0.163156140 1.498387530 C3 C 0.592173690 0.132280730 1.709203830 C4 C 0.552105710 0.236122850 1.679426600 C5 C 0.379332250 0.419887930 1.233789870 C6 C 0.240554780 0.433775780 0.994925800 C7 C 0.030340050 0.587932420 0.585934700 C8 C 0.019278700 0.617161480 0.445750440 C9 C 0.091586450 0.505420720 0.515976770 C10 C 0.302784700 0.349250830 0.922502780 C11 C -0.042953780 0.695663620 0.523126750 C12 C 0.100420580 0.675611690 0.780477730 C13 C -0.252570610 0.853859480 0.123976480 C14 C 0.362865970 0.243091590 0.970835680 C15 C 0.697284910 0.167851280 2.020727680 H1 H -0.063095280 0.593443070 0.439260480 H2 H -0.133147370 0.725229590 0.151852860 H3 H 0.106113180 0.616848340 0.576000900 H4 H 0.084546880 0.526843570 0.417794160 H5 H -0.009023880 0.517187860 0.354104930 H6 H 0.402840320 0.336646470 1.074311980 H7 H 0.230418020 0.323894010 0.940599560 H8 H 0.640133550 0.141414000 1.629898110 H9 H 0.571401880 0.085071780 1.534503680 H10 H 0.749738640 0.022674190 1.999099110 H11 H 0.512431260 0.136003920 1.618123110 H12 H 0.415049860 0.415703430 1.214225430 H13 H -0.041981120 0.666725030 0.606850740 H14 H -0.355507190 0.867818440 -0.055839060 H15 H -0.300071970 0.921801280 0.096221850 H16 H -0.261430670 0.892484090 0.029584450 H17 H 0.518278430 0.132214890 1.259223660 H18 H 0.274300320 0.245534450 0.839972130 H19 H 0.339093460 0.271818080 0.843343440 H20 H 0.841048210 0.091518030 2.239292520 H21 H 0.646708460 0.251303540 1.962982130 H22 H 0.710811780 0.111334600 2.108473170 O6 O 0.834478110 0.722682500 0.780084970 O7 O 0.865735990 0.684361870 0.728574290 O8 O 0.572735200 0.798016970 0.352520540 O9 O 0.826171320 0.554209570 0.810813890 O10 O 1.095227050 0.317100020 1.314571270 C16 C 0.588093820 0.812504290 0.138581570 C17 C 0.430964470 0.956185790 -0.087472290 C18 C 0.507194600 0.962618000 0.128109340 C19 C 0.629760870 0.844302050 0.437756090 C20 C 0.679022640 0.684776040 0.481170300 C21 C 0.758932960 0.679461510 0.519398640 C22 C 0.912046510 0.535160280 0.741766660 C23 C 0.812693120 0.527724830 0.518204340 C24 C 0.653541740 0.655327380 0.154653210 C25 C 0.494506900 0.802573230 -0.081720350 C26 C 1.078526650 0.410224830 1.118520140 C27 C 1.003250110 0.419878640 1.092085360 C28 C 1.242669070 0.259741070 1.369915520 C29 C 0.344148820 0.925110990 -0.434885710 C30 C 0.606449920 0.890696200 0.501500450 H23 H 0.977860850 0.533008290 0.792817930 H24 H 0.924183300 0.426626560 0.678022570 H25 H 0.748276920 0.525656890 0.466455360 H26 H 0.582929240 0.649268230 -0.002869730 H27 H 0.723925770 0.647405300 0.212441770 H28 H 0.414691440 0.813233280 -0.162612450 H29 H 0.660979810 0.807494380 0.206125370 H30 H 0.324159330 0.980922200 -0.236754530 H31 H 0.349017840 1.042898520 -0.294738000 H32 H 0.379131960 1.067548190 -0.065443100 H33 H 0.597278750 0.955175040 0.249807510 H34 H 0.576088800 0.702680480 0.279564820 H35 H 1.143699670 0.425715690 1.251472170 H36 H 1.301462060 0.252318590 1.399628710 H37 H 1.362542340 0.178287720 1.640646200 H38 H 1.190312890 0.233655480 1.264373150 H39 H 0.218658710 1.031152010 -0.625752120 H40 H 0.413129240 0.924510950 -0.373049990 H41 H 0.286030810 0.912358560 -0.577352340 H42 H 0.457313250 0.969558960 0.265880200 H43 H 0.712216360 0.797346340 0.746465480 H44 H 0.630820890 0.938878980 0.535209750 O11 O 0.334478080 -0.277317480 1.780084910 O12 O 0.365735970 -0.315638120 1.728574260 O13 O 0.072735150 -0.201982990 1.352520440 O14 O 0.326171270 -0.445790390 1.810813800 O15 O 0.595227000 -0.682899940 2.314571190 C31 C 0.088093800 -0.187495710 1.138581520 C32 C -0.069035560 -0.043814200 0.912527650 C33 C 0.007194570 -0.037381980 1.128109260 C34 C 0.129760830 -0.155697910 1.437756000 C35 C 0.179022600 -0.315223930 1.481170210 C36 C 0.258932940 -0.320538480 1.519398600 C37 C 0.412046500 -0.464839720 1.741766630 C38 C 0.312693110 -0.472275170 1.518204320 C39 C 0.153541740 -0.344672620 1.154653190 C40 C -0.005493110 -0.197426770 0.918279610 C41 C 0.578526630 -0.589775160 2.118520110 C42 C 0.503250070 -0.580121330 2.092085300 C43 C 0.742669060 -0.740258930 2.369915500 C44 C -0.155851180 -0.074889010 0.565114260 C45 C 0.106449860 -0.109303750 1.501500350 H45 H 0.477860850 -0.466991720 1.792817920 H46 H 0.424183300 -0.573373450 1.678022550 H47 H 0.248276900 -0.474343090 1.466455310 H48 H 0.082929240 -0.350731780 0.997130250 H49 H 0.223925780 -0.352594720 1.212441770 H50 H -0.085308580 -0.186766700 0.837387480 H51 H 0.160979810 -0.192505630 1.206125350 H52 H -0.175840700 -0.019077780 0.763245390 H53 H -0.150982180 0.042898530 0.705261950 H54 H -0.120868070 0.067548220 0.934556820 H55 H 0.097278720 -0.044824950 1.249807460 H56 H 0.076088760 -0.297319480 1.279564740 H57 H 0.643699650 -0.574284300 2.251472140 H58 H 0.801462060 -0.747681420 2.399628710 H59 H 0.862542320 -0.821712270 2.640646180 H60 H 0.690312870 -0.766344520 2.264373130 H61 H -0.281341300 0.031152010 0.374247830 H62 H -0.086870750 -0.075489080 0.626950010 H63 H -0.213969190 -0.087641450 0.422647640 H64 H -0.042686820 -0.030440980 1.265880080 H65 H 0.212216290 -0.202653610 1.746465360 H66 H 0.130820830 -0.061120980 1.535209640 O16 O 0.864304160 0.352917310 0.393572910 O17 O 0.719540460 0.411277430 0.066924450 O18 O 1.059611220 0.293486600 0.605829900 O19 O 0.797455910 0.538714490 0.126156110 O20 O 0.551018360 0.771242050 -0.295490710 C46 C 0.824808700 0.316691680 0.083418440 C47 C 1.039646790 0.163156160 0.498387460 C48 C 1.092173680 0.132280740 0.709203800 C49 C 1.052105710 0.236122860 0.679426590 C50 C 0.879332230 0.419887940 0.233789840 C51 C 0.740554780 0.433775790 -0.005074220 C52 C 0.530340050 0.587932430 -0.414065320 C53 C 0.519278680 0.617161490 -0.554249600 C54 C 0.591586430 0.505420750 -0.484023300 C55 C 0.802784670 0.349250860 -0.077497310 C56 C 0.457046230 0.695663630 -0.476873240 C57 C 0.600420580 0.675611700 -0.219522270 C58 C 0.247429410 0.853859490 -0.876023490 C59 C 0.862865920 0.243091620 -0.029164430 C60 C 1.197284910 0.167851280 1.020727670 H67 H 0.436904730 0.593443070 -0.560739520 H68 H 0.366852620 0.725229600 -0.848147180 H69 H 0.606113150 0.616848370 -0.423999160 H70 H 0.584546840 0.526843600 -0.582205940 H71 H 0.490976110 0.517187870 -0.645895130 H72 H 0.902840270 0.336646500 0.074311880 H73 H 0.730418020 0.323894010 -0.059400470 H74 H 1.140133510 0.141414020 0.629898020 H75 H 1.071401860 0.085071800 0.534503610 H76 H 1.249738620 0.022674200 0.999099070 H77 H 1.012431270 0.136003920 0.618123100 H78 H 0.915049830 0.415703460 0.214225360 H79 H 0.458018910 0.666725030 -0.393149220 H80 H 0.144492840 0.867818430 -1.055839030 H81 H 0.199928060 0.921801280 -0.903778110 H82 H 0.238569340 0.892484100 -0.970415550 H83 H 1.018278390 0.132214920 0.259223540 H84 H 0.774300290 0.245534470 -0.160027960 H85 H 0.839093400 0.271818110 -0.156656690 H86 H 1.341048200 0.091518040 1.239292500 H87 H 1.146708470 0.251303540 0.962982140 H88 H 1.210811800 0.111334600 1.108473190 #END data_-406.934_artemisinin_1_278681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 12.3688 _cell_length_b 9.6664 _cell_length_c 17.2103 _cell_angle_alpha 49.2385 _cell_angle_beta 71.5498 _cell_angle_gamma 73.9374 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.818244230 0.174500710 0.009587220 O2 O 0.781123180 0.011176650 0.114551340 O3 O 0.639887030 0.280628680 -0.037110440 O4 O 0.684523880 0.040791690 -0.042501360 O5 O 0.755752160 -0.170031790 -0.064205430 C1 C 0.587080660 0.019423510 0.200890130 C2 C 0.572373490 0.226907940 0.146941110 C3 C 0.678136060 0.332316170 0.072408310 C4 C 0.728494780 0.317427340 -0.016545150 C5 C 0.628404950 0.094608700 0.022508280 C6 C 0.667095850 -0.024822940 0.128052390 C7 C 0.678534220 -0.229318420 0.178391340 C8 C 0.560472650 -0.299410750 0.219254490 C9 C 0.486083460 -0.264297470 0.295882050 C10 C 0.470212950 -0.061034530 0.248788900 C11 C 0.762313950 -0.260722490 0.102064130 C12 C 0.732916170 -0.132047380 -0.006559360 C13 C 0.782397350 -0.460297570 0.143443440 C14 C 0.398383320 -0.036867940 0.330781660 C15 C 0.779437440 0.488077760 -0.118924130 H1 H 0.718730680 -0.302655240 0.246217740 H2 H 0.571427210 -0.446359480 0.258135190 H3 H 0.517054120 -0.234285820 0.154442450 H4 H 0.401979960 -0.313388930 0.323550570 H5 H 0.525432300 -0.345233100 0.365050780 H6 H 0.421910900 0.014869770 0.185488720 H7 H 0.633043150 -0.051985660 0.265097200 H8 H 0.502910570 0.292662940 0.102928020 H9 H 0.544979510 0.244966180 0.206967350 H10 H 0.652901420 0.477263720 0.037067200 H11 H 0.746540220 0.286776100 0.114225420 H12 H 0.537405250 0.084826290 0.036475060 H13 H 0.844092630 -0.218860300 0.089140660 H14 H 0.808454980 -0.550205060 0.219392210 H15 H 0.849645440 -0.474174930 0.089378970 H16 H 0.705725410 -0.507493780 0.152014920 H17 H 0.375946350 0.107325980 0.297464350 H18 H 0.444651090 -0.102299420 0.393770510 H19 H 0.318436080 -0.100614190 0.365801340 H20 H 0.710475660 0.597359970 -0.151873270 H21 H 0.822844810 0.459204870 -0.173503590 H22 H 0.840129220 0.531950740 -0.106280270 O6 O -0.181755770 0.674500710 0.509587230 O7 O -0.218876820 0.511176650 0.614551340 O8 O -0.360112960 0.780628700 0.462889540 O9 O -0.315476120 0.540791700 0.457498640 O10 O -0.244247840 0.329968210 0.435794570 C16 C -0.412919340 0.519423510 0.700890120 C17 C -0.427626500 0.726907950 0.646941090 C18 C -0.321863940 0.832316180 0.572408300 C19 C -0.271505210 0.817427360 0.483454840 C20 C -0.371595040 0.594608710 0.522508270 C21 C -0.332904150 0.475177060 0.628052390 C22 C -0.321465780 0.270681560 0.678391340 C23 C -0.439527340 0.200589240 0.719254490 C24 C -0.513916540 0.235702520 0.795882040 C25 C -0.529787040 0.438965470 0.748788890 C26 C -0.237686050 0.239277500 0.602064140 C27 C -0.267083830 0.367952620 0.493440640 C28 C -0.217602660 0.039702410 0.643443450 C29 C -0.601616670 0.463132060 0.830781640 C30 C -0.220562550 0.988077780 0.381075860 H23 H -0.281269320 0.197344740 0.746217750 H24 H -0.428572780 0.053640500 0.758135190 H25 H -0.482945870 0.265714170 0.654442440 H26 H -0.598020020 0.186611060 0.823550560 H27 H -0.474567700 0.154766880 0.865050780 H28 H -0.578089080 0.514869780 0.685488700 H29 H -0.366956850 0.448014340 0.765097200 H30 H -0.497089420 0.792662960 0.602928000 H31 H -0.455020480 0.744966200 0.706967330 H32 H -0.347098570 0.977263740 0.537067180 H33 H -0.253459780 0.786776110 0.614225410 H34 H -0.462594730 0.584826300 0.536475040 H35 H -0.155907370 0.281139680 0.589140670 H36 H -0.191545030 -0.050205090 0.719392230 H37 H -0.150354570 0.025825050 0.589378980 H38 H -0.294274590 -0.007493810 0.652014930 H39 H -0.624053630 0.607325990 0.797464330 H40 H -0.555348910 0.397700580 0.893770500 H41 H -0.681563900 0.399385820 0.865801320 H42 H -0.289524330 1.097360000 0.348126710 H43 H -0.177155190 0.959204890 0.326496410 H44 H -0.159870780 1.031950760 0.393719720 O11 O 0.264408290 0.367756390 0.446566270 O12 O 0.150381840 0.342000930 0.510642290 O13 O 0.360329780 0.153974610 0.585013880 O14 O 0.311750870 0.383121250 0.599674660 O15 O 0.277396760 0.634999870 0.584905580 C31 C 0.115673520 0.047004770 0.677496160 C32 C 0.203878400 -0.066022040 0.646841530 C33 C 0.266999730 0.041768690 0.532618520 C34 C 0.331513940 0.196592160 0.496111080 C35 C 0.276404640 0.218299420 0.633929980 C36 C 0.154812290 0.237413310 0.620130420 C37 C 0.070953190 0.348597230 0.653247700 C38 C 0.046097690 0.236816230 0.772464260 C39 C 0.000849330 0.055040650 0.826637260 C40 C 0.082545490 -0.063146030 0.797578130 C41 C 0.114746380 0.536973960 0.589806420 C42 C 0.238864730 0.523756840 0.593369920 C43 C 0.037856880 0.662671550 0.614592550 C44 C 0.030096280 -0.239728750 0.851623050 C45 C 0.441880230 0.228464430 0.417844710 H45 H -0.009624260 0.374122650 0.629874110 H46 H -0.017064460 0.316725260 0.793653460 H47 H 0.123181140 0.210941950 0.800406630 H48 H -0.015448580 -0.023720700 0.911457850 H49 H -0.082130200 0.083934720 0.805665120 H50 H 0.161284330 -0.103591870 0.827364070 H51 H 0.037445310 0.080776460 0.648734220 H52 H 0.268206470 -0.140662940 0.696746170 H53 H 0.160505950 -0.169654970 0.663761650 H54 H 0.329572610 -0.055007420 0.524464490 H55 H 0.208529580 0.102617560 0.479212450 H56 H 0.280666880 0.117496840 0.716828230 H57 H 0.117352340 0.603449830 0.507839590 H58 H -0.050015950 0.677527950 0.607158490 H59 H 0.068841000 0.798036870 0.560680580 H60 H 0.037026910 0.609900510 0.693449290 H61 H 0.090210130 -0.335161860 0.841015190 H62 H -0.046028860 -0.208811100 0.821305290 H63 H 0.003865710 -0.310961960 0.935608770 H64 H 0.504533360 0.110654490 0.456792010 H65 H 0.475312370 0.350946970 0.388712070 H66 H 0.426847550 0.245318910 0.352807320 O16 O 0.264408300 0.867756390 -0.053433730 O17 O 0.150381850 0.842000930 0.010642280 O18 O 0.360329770 0.653974610 0.085013900 O19 O 0.311750860 0.883121250 0.099674660 O20 O 0.277396750 1.134999890 0.084905580 C46 C 0.115673520 0.547004770 0.177496160 C47 C 0.203878400 0.433977950 0.146841530 C48 C 0.266999730 0.541768680 0.032618520 C49 C 0.331513940 0.696592150 -0.003888910 C50 C 0.276404630 0.718299420 0.133929990 C51 C 0.154812290 0.737413310 0.120130420 C52 C 0.070953190 0.848597240 0.153247690 C53 C 0.046097690 0.736816240 0.272464250 C54 C 0.000849330 0.555040660 0.326637250 C55 C 0.082545480 0.436853970 0.297578130 C56 C 0.114746380 1.036973970 0.089806420 C57 C 0.238864720 1.023756850 0.093369920 C58 C 0.037856880 1.162671570 0.114592540 C59 C 0.030096280 0.260271250 0.351623040 C60 C 0.441880230 0.728464410 -0.082155270 H67 H -0.009624250 0.874122660 0.129874090 H68 H -0.017064460 0.816725280 0.293653450 H69 H 0.123181140 0.710941970 0.300406620 H70 H -0.015448580 0.476279310 0.411457840 H71 H -0.082130200 0.583934720 0.305665110 H72 H 0.161284320 0.396408130 0.327364080 H73 H 0.037445320 0.580776460 0.148734210 H74 H 0.268206460 0.359337050 0.196746180 H75 H 0.160505950 0.330345020 0.163761650 H76 H 0.329572600 0.444992570 0.024464500 H77 H 0.208529590 0.602617550 -0.020787550 H78 H 0.280666870 0.617496840 0.216828230 H79 H 0.117352340 1.103449840 0.007839580 H80 H -0.050015940 1.177527970 0.107158480 H81 H 0.068841000 1.298036890 0.060680570 H82 H 0.037026910 1.109900540 0.193449280 H83 H 0.090210130 0.164838140 0.341015180 H84 H -0.046028860 0.291188900 0.321305280 H85 H 0.003865710 0.189038040 0.435608760 H86 H 0.504533350 0.610654480 -0.043207970 H87 H 0.475312360 0.850946960 -0.111287910 H88 H 0.426847550 0.745318900 -0.147192660 #END data_-404.674_artemisinin_1_130479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 21.6753 _cell_length_b 19.7709 _cell_length_c 10.3751 _cell_angle_alpha 39.4845 _cell_angle_beta 137.998 _cell_angle_gamma 107.7527 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.044841370 1.099505020 0.076335440 O2 O 0.157882000 0.960844040 0.457781200 O3 O -0.055375870 1.051837760 0.119679650 O4 O -0.044222040 0.946707340 0.105581110 O5 O -0.045481760 0.878887310 0.007873650 C1 C 0.206115250 0.819791380 0.925481150 C2 C 0.136420490 0.938684950 0.740847300 C3 C 0.076419380 1.083441340 0.382515930 C4 C -0.010791440 1.126696100 0.071112820 C5 C 0.013576610 0.926662280 0.345693230 C6 C 0.145273700 0.862609890 0.633602270 C7 C 0.210001120 0.744006650 0.810825160 C8 C 0.228070040 0.618137990 1.077864500 C9 C 0.294828690 0.573068660 1.376341930 C10 C 0.232674180 0.687381280 1.213799780 C11 C 0.145854070 0.797292870 0.501798100 C12 C 0.012796270 0.873331670 0.192458970 C13 C 0.202537170 0.689029080 0.642225260 C14 C 0.306398500 0.636688830 1.527299270 C15 C -0.117619080 1.278060760 -0.320056690 H1 H 0.298411590 0.714868340 0.977772890 H2 H 0.278323580 0.534147320 1.209967310 H3 H 0.142450640 0.639883360 0.925071750 H4 H 0.306055000 0.484178900 1.562215530 H5 H 0.384728350 0.538795400 1.549783540 H6 H 0.147259690 0.711693190 1.068571410 H7 H 0.291850430 0.796292680 1.075007380 H8 H 0.067669020 0.939310520 0.677615790 H9 H 0.196730550 0.918364120 0.941799390 H10 H 0.026608250 1.156162670 0.277244480 H11 H 0.141924300 1.094008430 0.436201330 H12 H 0.006639970 0.858316930 0.491149080 H13 H 0.150843180 0.877493190 0.362836230 H14 H 0.296954980 0.639520450 0.852278760 H15 H 0.158882730 0.736708550 0.412584030 H16 H 0.194062080 0.610080180 0.763962260 H17 H 0.259592200 0.710404200 1.424891470 H18 H 0.390688220 0.617025390 1.671655640 H19 H 0.327323830 0.540716410 1.732946960 H20 H -0.174859360 1.301328540 -0.361235940 H21 H -0.167485590 1.301672720 -0.520988310 H22 H -0.089172720 1.340192610 -0.361546820 O6 O 0.431939400 -0.188914200 1.532881040 O7 O 0.480013370 -0.141192130 1.454179280 O8 O 0.614560030 -0.387626290 2.173785940 O9 O 0.610596340 -0.448872600 2.051519790 O10 O 0.576069220 -0.495648680 1.876549440 C16 C 0.670176720 -0.204405210 1.894706240 C17 C 0.659704590 -0.211945990 2.037004800 C18 C 0.541890480 -0.172269010 1.845925830 C19 C 0.508298120 -0.256366010 1.857938500 C20 C 0.648255980 -0.388933060 2.101718580 C21 C 0.606630600 -0.248248400 1.784659180 C22 C 0.620819830 -0.247871590 1.659292910 C23 C 0.752365400 -0.333514770 1.951456360 C24 C 0.810720540 -0.282431390 2.037057890 C25 C 0.800872040 -0.283003740 2.170113300 C26 C 0.551617820 -0.287813470 1.543781260 C27 C 0.582192090 -0.420048870 1.837482340 C28 C 0.557420750 -0.289800140 1.408325420 C29 C 0.857347530 -0.226165370 2.237884270 C30 C 0.443490070 -0.283861950 1.888508310 H23 H 0.576933240 -0.141045610 1.407704030 H24 H 0.759065970 -0.326683810 1.847726460 H25 H 0.800588270 -0.442512530 2.207594320 H26 H 0.904570540 -0.345164710 2.247892020 H27 H 0.768839680 -0.177595830 1.785773470 H28 H 0.852116980 -0.390251080 2.438302330 H29 H 0.620462690 -0.096329070 1.631963020 H30 H 0.731672240 -0.316427050 2.334844740 H31 H 0.673834550 -0.145487970 2.008165780 H32 H 0.550222350 -0.188841540 1.987474470 H33 H 0.467879840 -0.063771940 1.554990920 H34 H 0.745255850 -0.462110820 2.358899650 H35 H 0.458586030 -0.209168880 1.312465670 H36 H 0.530101890 -0.191922100 1.185834840 H37 H 0.498382280 -0.306948040 1.301663870 H38 H 0.646787390 -0.371836100 1.632124090 H39 H 0.862389920 -0.237401500 2.366910180 H40 H 0.806478120 -0.117110310 1.976334450 H41 H 0.947860700 -0.280237410 2.422256740 H42 H 0.504864810 -0.354345870 2.162657080 H43 H 0.412940920 -0.331204170 1.857465660 H44 H 0.367647220 -0.188449260 1.674392340 O11 O 0.044841410 0.599505000 0.076335590 O12 O 0.157882030 0.460844010 0.457781340 O13 O -0.055375840 0.551837740 0.119679770 O14 O -0.044222030 0.446707350 0.105581170 O15 O -0.045481780 0.378887340 0.007873640 C31 C 0.206115280 0.319791350 0.925481280 C32 C 0.136420540 0.438684900 0.740847470 C33 C 0.076419430 0.583441290 0.382516120 C34 C -0.010791400 0.626696070 0.071112980 C35 C 0.013576630 0.426662270 0.345693310 C36 C 0.145273730 0.362609870 0.633602380 C37 C 0.210001130 0.244006640 0.810825230 C38 C 0.228070030 0.118137980 1.077864550 C39 C 0.294828690 0.073068640 1.376342000 C40 C 0.232674200 0.187381250 1.213799890 C41 C 0.145854070 0.297292870 0.501798150 C42 C 0.012796270 0.373331680 0.192458990 C43 C 0.202537150 0.189029090 0.642225260 C44 C 0.306398520 0.136688790 1.527299420 C45 C -0.117619020 0.778060730 -0.320056510 H45 H 0.298411600 0.214868320 0.977772980 H46 H 0.278323560 0.034147320 1.209967330 H47 H 0.142450630 0.139883360 0.925071780 H48 H 0.306054990 -0.015821110 1.562215590 H49 H 0.384728360 0.038795370 1.549783630 H50 H 0.147259700 0.211693170 1.068571510 H51 H 0.291850460 0.296292630 1.075007540 H52 H 0.067669060 0.439310480 0.677615950 H53 H 0.196730600 0.418364060 0.941799590 H54 H 0.026608320 0.656162630 0.277244700 H55 H 0.141924360 0.594008380 0.436201540 H56 H 0.006639980 0.358316920 0.491149150 H57 H 0.150843190 0.377493190 0.362836300 H58 H 0.296954960 0.139520450 0.852278780 H59 H 0.158882710 0.236708570 0.412584020 H60 H 0.194062050 0.110080190 0.763962240 H61 H 0.259592230 0.210404150 1.424891640 H62 H 0.390688250 0.117025340 1.671655810 H63 H 0.327323850 0.040716370 1.732947080 H64 H -0.174859300 0.801328520 -0.361235760 H65 H -0.167485540 0.801672710 -0.520988160 H66 H -0.089172650 0.840192580 -0.361546610 O16 O 0.431939420 0.311085830 0.532881080 O17 O 0.480013390 0.358807910 0.454179300 O18 O 0.614560060 0.112373710 1.173786000 O19 O 0.610596330 0.051127450 1.051519730 O20 O 0.576069190 0.004351410 0.876549280 C46 C 0.670176750 0.295594780 0.894706320 C47 C 0.659704630 0.288053970 1.037004940 C48 C 0.541890530 0.327730970 0.845925970 C49 C 0.508298150 0.243633990 0.857938580 C50 C 0.648256000 0.111066950 1.101718590 C51 C 0.606630610 0.251751630 0.784659200 C52 C 0.620819830 0.252128460 0.659292860 C53 C 0.752365390 0.166485270 0.951456310 C54 C 0.810720550 0.217568620 1.037057900 C55 C 0.800872070 0.216996250 1.170113380 C56 C 0.551617790 0.212186610 0.543781150 C57 C 0.582192070 0.079951200 0.837482230 C58 C 0.557420710 0.210199970 0.408325250 C59 C 0.857347580 0.273834590 1.237884410 C60 C 0.443490100 0.216138050 0.888508420 H67 H 0.576933230 0.358954450 0.407703980 H68 H 0.759065960 0.173316260 0.847726360 H69 H 0.800588260 0.057487500 1.207594260 H70 H 0.904570550 0.154835300 1.247892020 H71 H 0.768839700 0.322404200 0.785773480 H72 H 0.852117010 0.109748890 1.438302410 H73 H 0.620462720 0.403670940 0.631963100 H74 H 0.731672290 0.183572900 1.334844880 H75 H 0.673834610 0.354511980 1.008165960 H76 H 0.550222410 0.311158420 0.987474660 H77 H 0.467879890 0.436228040 0.554991060 H78 H 0.745255870 0.037889180 1.358899670 H79 H 0.458586010 0.290831210 0.312465570 H80 H 0.530101850 0.308078020 0.185834670 H81 H 0.498382230 0.193052100 0.301663660 H82 H 0.646787340 0.128164010 0.632123900 H83 H 0.862389980 0.262598440 1.366910370 H84 H 0.806478160 0.382889650 0.976334590 H85 H 0.947860740 0.219762540 1.422256870 H86 H 0.504864850 0.145654100 1.162657210 H87 H 0.412940940 0.168795840 0.857465710 H88 H 0.367647260 0.311550730 0.674392460 #END data_-403.790_artemisinin_1_10329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 32.3641 _cell_length_b 22.171 _cell_length_c 9.344 _cell_angle_alpha 145.3519 _cell_angle_beta 127.1182 _cell_angle_gamma 84.2121 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.659748300 0.645117370 0.798524490 O2 O 0.738650330 0.870376930 1.405590410 O3 O 0.556630160 0.535515300 0.190476790 O4 O 0.513689870 0.569406150 0.351986830 O5 O 0.467363870 0.567992460 0.451713610 C1 C 0.772058680 1.027158160 1.564991500 C2 C 0.746009160 0.888539410 1.136419530 C3 C 0.718382460 0.731858380 0.841553630 C4 C 0.624597730 0.568905200 0.433731660 C5 C 0.584337580 0.680428170 0.597032400 C6 C 0.703128160 0.900170650 1.310812540 C7 C 0.724116080 1.031437230 1.712300210 C8 C 0.713242530 1.118520540 1.780905720 C9 C 0.786997690 1.254344290 2.070089170 C10 C 0.768030120 1.129298950 1.680076080 C11 C 0.655198400 0.895669080 1.438465340 C12 C 0.538265500 0.668657210 0.718218740 C13 C 0.669558010 1.009427360 1.801609920 C14 C 0.846964530 1.277181690 2.008921640 C15 C 0.555882120 0.347402500 -0.139658830 H1 H 0.807157170 1.172300480 2.194614910 H2 H 0.732730970 1.217962700 2.089088710 H3 H 0.630845630 0.984723680 1.314201390 H4 H 0.777657760 1.313530880 2.110476120 H5 H 0.869672670 1.399074630 2.562264570 H6 H 0.688018000 0.996305690 1.208476680 H7 H 0.853289610 1.160998710 2.035597850 H8 H 0.679376250 0.793111970 0.742933440 H9 H 0.813637070 0.997171080 1.418545460 H10 H 0.697290990 0.639156250 0.530622240 H11 H 0.786405470 0.819514920 1.211042070 H12 H 0.564167240 0.706766530 0.529947580 H13 H 0.680251440 0.865344780 1.480389320 H14 H 0.753462070 1.168236180 2.314249650 H15 H 0.625672820 0.911888000 1.616568200 H16 H 0.639911790 1.032654620 1.746361010 H17 H 0.829290400 1.188451700 1.714312200 H18 H 0.928142830 1.407670220 2.470265740 H19 H 0.845049290 1.352840200 2.104553690 H20 H 0.512842740 0.264850620 -0.491775640 H21 H 0.498775570 0.251190440 -0.359534970 H22 H 0.604822800 0.364209650 0.009690250 O6 O 0.159748380 0.645117520 2.798524950 O7 O 0.238650380 0.870377040 3.405590730 O8 O 0.056630200 0.535515340 2.190476980 O9 O 0.013689880 0.569406160 2.351986890 O10 O -0.032636140 0.567992450 2.451713630 C16 C 0.272058680 1.027158160 3.564991520 C17 C 0.246009190 0.888539450 3.136419660 C18 C 0.218382530 0.731858500 2.841553990 C19 C 0.124597800 0.568905320 2.433732050 C20 C 0.084337590 0.680428170 2.597032450 C21 C 0.203128170 0.900170680 3.310812630 C22 C 0.224116070 1.031437220 3.712300190 C23 C 0.213242480 1.118520440 3.780905450 C24 C 0.286997630 1.254344170 4.070088830 C25 C 0.268030080 1.129298860 3.680075850 C26 C 0.155198400 0.895669100 3.438465400 C27 C 0.038265500 0.668657210 2.718218790 C28 C 0.169557980 1.009427350 3.801609890 C29 C 0.346964480 1.277181590 4.008921340 C30 C 0.055882220 0.347402670 1.860341740 H23 H 0.307157160 1.172300500 4.194614940 H24 H 0.232730890 1.217962580 4.089088360 H25 H 0.130845560 0.984723550 3.314201060 H26 H 0.277657670 1.313530700 4.110475600 H27 H 0.369672610 1.399074540 4.562264280 H28 H 0.188017950 0.996305570 3.208476380 H29 H 0.353289620 1.160998750 4.035597940 H30 H 0.179376260 0.793111960 2.742933460 H31 H 0.313637100 0.997171120 3.418545580 H32 H 0.197291070 0.639156380 2.530622650 H33 H 0.286405560 0.819515080 3.211042540 H34 H 0.064167220 0.706766460 2.529947470 H35 H 0.180251470 0.865344860 3.480389560 H36 H 0.253462050 1.168236190 4.314249640 H37 H 0.125672810 0.911888020 3.616568250 H38 H 0.139911740 1.032654540 3.746360800 H39 H 0.329290360 1.188451610 3.714311960 H40 H 0.428142790 1.407670150 4.470265510 H41 H 0.345049210 1.352840040 4.104553210 H42 H 0.012842830 0.264850760 1.508224860 H43 H -0.001224320 0.251190610 1.640465620 H44 H 0.104822930 0.364209880 2.009690960 O11 O -0.037249760 1.175134390 2.967272770 O12 O -0.114083030 0.951706550 2.374286000 O13 O 0.068045240 1.289355980 3.233506500 O14 O 0.113256040 1.262487520 3.462851850 O15 O 0.161108670 1.269809720 3.778133020 C31 C -0.144643620 0.797042390 1.793753330 C32 C -0.120614030 0.931601160 2.001483680 C33 C -0.095757310 1.084661250 2.419022500 C34 C -0.002122570 1.250710380 3.045547540 C35 C 0.042522340 1.148375120 2.972411190 C36 C -0.076130120 0.926359350 2.327312890 C37 C -0.095053780 0.799334080 2.142855920 C38 C -0.081419790 0.716691450 1.933408020 C39 C -0.154768080 0.578480460 1.380040410 C40 C -0.137789880 0.699320500 1.543507470 C41 C -0.026761670 0.937029570 2.689601080 C42 C 0.089767680 1.165830060 3.347142290 C43 C -0.039218130 0.827482210 2.562382240 C44 C -0.216259250 0.549083080 0.961291740 C45 C 0.064164940 1.469536850 3.612256620 H45 H -0.178326510 0.656373790 1.723096120 H46 H -0.099491680 0.620074160 1.781504120 H47 H 0.001351810 0.852832300 2.339386970 H48 H -0.143463100 0.522497720 1.240217360 H49 H -0.237571600 0.431879160 0.957316500 H50 H -0.057461260 0.834378260 1.930746310 H51 H -0.226211610 0.661017710 1.396813660 H52 H -0.053277290 1.029229510 2.265535850 H53 H -0.188361410 0.820381280 1.571050870 H54 H -0.075821640 1.174919850 2.550040950 H55 H -0.164707350 0.994248200 2.153753730 H56 H 0.064371670 1.124778060 2.896917780 H57 H -0.053740720 0.963767650 2.732667380 H58 H -0.122940260 0.667234630 2.101732760 H59 H 0.003974950 0.925830910 2.941506930 H60 H -0.007642580 0.808062120 2.553372500 H61 H -0.199794930 0.635203440 1.078350640 H62 H -0.297848140 0.416252620 0.567874240 H63 H -0.212315380 0.476639210 0.781557170 H64 H 0.107275860 1.552238470 3.762835220 H65 H 0.121203780 1.567906320 4.011081800 H66 H 0.013489640 1.448555440 3.478145120 O16 O 0.462750230 0.175134310 -0.032727400 O17 O 0.385916960 -0.048293540 -0.625714180 O18 O 0.568045270 0.289355990 0.233506590 O19 O 0.613256060 0.262487540 0.462851940 O20 O 0.661108690 0.269809730 0.778133080 C46 C 0.355356390 -0.202957640 -1.206246690 C47 C 0.379385990 -0.068398860 -0.998516310 C48 C 0.404242700 0.084661200 -0.580977580 C49 C 0.497877440 0.250710340 0.045547480 C50 C 0.542522360 0.148375130 -0.027588720 C51 C 0.423869890 -0.073640690 -0.672687150 C52 C 0.404946220 -0.200665970 -0.857144140 C53 C 0.418580230 -0.283308550 -1.066591910 C54 C 0.345231940 -0.421519540 -1.619959510 C55 C 0.362210150 -0.300679480 -1.456492410 C56 C 0.473238330 -0.062970480 -0.310399010 C57 C 0.589767700 0.165830050 0.347142310 C58 C 0.460781870 -0.172517850 -0.437617870 C59 C 0.283740770 -0.450916910 -2.038708140 C60 C 0.564164950 0.469536800 0.612256550 H67 H 0.321673480 -0.343626290 -1.276904050 H68 H 0.400508340 -0.379925850 -1.218495850 H69 H 0.501351840 -0.147167660 -0.660612860 H70 H 0.356536930 -0.477502240 -1.759782460 H71 H 0.262428400 -0.568120880 -2.042683520 H72 H 0.442538780 -0.165621690 -1.069253480 H73 H 0.273788380 -0.338982360 -1.603186460 H74 H 0.446722740 0.029229530 -0.734464020 H75 H 0.311638600 -0.179618760 -1.428949150 H76 H 0.424178370 0.174919800 -0.449959100 H77 H 0.335292640 -0.005751900 -0.846246470 H78 H 0.564371710 0.124778110 -0.103082030 H79 H 0.446259270 -0.036232430 -0.267332810 H80 H 0.377059730 -0.332765470 -0.898267460 H81 H 0.503974950 -0.074169150 -0.058493220 H82 H 0.492357430 -0.191937900 -0.446627510 H83 H 0.300205090 -0.364796540 -1.921649220 H84 H 0.202151870 -0.583747410 -2.432125760 H85 H 0.287684660 -0.523360750 -2.218442630 H86 H 0.607275880 0.552238470 0.762835270 H87 H 0.621203790 0.567906280 1.011081740 H88 H 0.513489640 0.448555370 0.478144970 #END