Supplementary Material (ESI) for PCCP This journal is (c) The Owner Societies 2008 Supplementary Data: Molecular geometries of test systems (units given in parentheses). ____________________________________________________________________ Table 1: Cartesian coordinates of the Cd2+-imidazole complex (Bohr). ____________________________________________________________________ Atom x y z Cd 0.000000000 0.000000000 0.000000000 N 0.000000000 0.000000000 -4.270782744 N -1.295300812 0.000000000 -8.216595657 C 1.277555548 0.000000000 -8.286579686 C 2.050807130 0.000000000 -5.841580898 C -1.974295739 0.000000000 -5.782977653 H 2.327254176 0.000000000 -10.016981910 H 3.946959286 0.000000000 -5.123193109 H -3.909370623 0.000000000 -5.152366230 H -2.481531661 0.000000000 -9.778799182 ________________________________________________________________ ________________________________________________________________________ Table 2: Cartesian coordinates of the 29-residue polyalanine (Angstrom). ________________________________________________________________________ Atom x y z C -4.89650 -0.57930 2.59220 C -4.79050 0.56470 1.58380 C -3.46760 1.56900 -0.21940 C -2.15200 1.26200 -0.95240 C -3.46800 2.94290 0.45510 C 0.27460 0.77750 -0.66260 C 0.19760 -0.41950 -1.62360 C 1.22280 0.53720 0.51460 C -0.57270 -2.77450 -1.88420 C -1.23250 -2.45770 -3.23580 C -1.37430 -3.77590 -1.04930 C -3.17360 -1.35870 -4.34560 C -2.25360 -0.63780 -5.34380 C -4.36210 -0.50160 -3.90350 C -0.62200 1.22300 -5.63060 C 0.37360 0.30040 -6.35170 C 0.06340 2.24470 -4.72010 C 2.02920 -1.53720 -6.05340 C 1.42080 -2.33650 -7.21680 C 2.50010 -2.42690 -4.90050 C -0.50390 -3.74880 -7.92940 C -0.67320 -2.94410 -9.22790 C -1.83820 -4.18960 -7.32270 C -1.47270 -0.79450 -10.20110 C -0.17890 -0.62800 -11.01390 C -2.01300 0.53200 -9.66150 C 2.24080 -0.04700 -10.89260 C 2.62580 -1.27960 -11.72630 C 3.25080 0.26330 -9.78530 C 2.88700 -3.75710 -11.69570 C 2.10070 -3.90240 -13.00830 C 2.60540 -4.88790 -10.70340 C -0.16450 -3.82960 -14.04300 C 0.33390 -2.92480 -15.18110 C -1.58180 -3.48160 -13.58160 C 1.03810 -0.61210 -15.78320 C 2.29550 -1.13160 -16.49830 C 1.27690 0.70230 -15.03630 C 4.57300 -2.08820 -16.17400 C 4.30210 -3.20060 -17.19940 C 5.41590 -2.56270 -14.98790 C 3.10510 -5.34770 -17.60500 C 2.56580 -4.84560 -18.95380 C 2.09810 -6.21450 -16.84540 C 0.91080 -3.34120 -20.05160 C 1.98590 -2.76440 -20.98630 C -0.10660 -2.29320 -19.59430 C 3.95240 -1.24160 -21.13200 C 4.77770 -2.30330 -21.87620 C 4.78830 -0.41590 -20.15110 C 6.03980 -4.43780 -21.63530 C 5.33090 -5.04830 -22.85470 C 6.29120 -5.45560 -20.52010 C 3.19760 -6.02740 -23.69000 C 3.23090 -5.14410 -24.94750 C 1.78330 -6.23110 -23.14150 C 2.89180 -2.83680 -25.82390 C 4.22120 -2.88420 -26.59390 C 2.59670 -1.45830 -25.22780 C 6.70160 -2.78710 -26.38090 C 6.87270 -4.02960 -27.26940 C 7.71290 -2.73060 -25.23340 C 6.65390 -6.50960 -27.36490 C 5.90070 -6.43770 -28.70280 C 6.12670 -7.61090 -26.44200 C 3.72880 -5.88020 -29.78870 C 4.43060 -5.03520 -30.86390 C 2.38900 -5.28800 -29.34510 C 5.58480 -2.87560 -31.32340 C 6.74380 -3.59310 -32.03350 C 6.04430 -1.66910 -30.50140 C 8.78350 -4.98520 -31.70370 C 8.34080 -5.97430 -32.79370 C 9.47810 -5.66940 -30.52380 C 6.77020 -7.82850 -33.34360 C 6.38440 -7.16800 -34.67680 C 5.59000 -8.52010 -32.65710 C 5.08710 -5.32210 -35.73360 C 6.28470 -4.91950 -36.60880 C 4.27360 -4.12060 -35.24660 C 8.51000 -3.79920 -36.62320 C 9.14250 -4.96340 -37.40220 C 9.45360 -3.19790 -35.57880 C 9.96390 -7.31020 -37.24440 C 9.19430 -7.71360 -38.51220 C 9.97680 -8.40940 -36.17940 C 9.04270 -9.33980 -40.34860 H -3.04660 -0.19650 0.90050 H -5.82730 -0.46100 3.19080 H -4.92150 -1.55190 2.05170 H -4.01300 -0.56330 3.26890 H -4.29820 1.53990 -0.95960 H -3.27930 3.73800 -0.30050 H -4.45490 3.11810 0.93900 H -2.67240 2.97430 1.23290 H -1.17190 1.15070 0.85950 H 0.63690 1.66300 -1.23140 H 2.24490 0.30660 0.13930 H 1.25920 1.44800 1.15330 H 0.84970 -0.31700 1.12270 H -0.76200 -1.52250 -0.16810 H 0.43580 -3.20410 -2.07680 H -1.51010 -4.72310 -1.61790 H -0.83080 -3.98730 -0.10130 H -2.37060 -3.34300 -0.80700 H -2.76390 -1.48250 -2.25620 H -3.56530 -2.28080 -4.83030 H -4.95960 -0.19300 -4.79040 H -5.00460 -1.08850 -3.20960 H -3.98970 0.40380 -3.37410 H -1.66190 0.66200 -3.85510 H -1.21060 1.77410 -6.39780 H 0.77200 2.86670 -5.31160 H -0.70560 2.90060 -4.25400 H 0.61970 1.71130 -3.91710 H 0.85570 -0.58210 -4.55040 H 2.90410 -0.96660 -6.43780 H 3.25120 -3.16120 -5.26850 H 2.95770 -1.79450 -4.10720 H 1.62860 -2.97100 -4.47230 H -0.18500 -2.84310 -6.02510 H 0.09800 -4.65760 -8.15420 H -2.40680 -4.80200 -8.05780 H -1.64770 -4.79240 -6.40660 H -2.43520 -3.29140 -7.04780 H -1.49920 -1.38910 -8.15310 H -2.24660 -1.24800 -10.85990 H -2.20050 1.23680 -10.50220 H -2.96340 0.34910 -9.11200 H -1.27040 0.97790 -8.96260 H 0.83280 -0.11060 -9.29210 H 2.18140 0.83280 -11.57170 H 4.26060 0.42340 -10.22500 H 2.93370 1.18090 -9.24090 H 3.28890 -0.58790 -9.06920 H 2.26780 -2.49090 -10.09520 H 3.97420 -3.76050 -11.93420 H 2.84990 -5.87010 -11.16620 H 3.22600 -4.74340 -9.79080 H 1.53010 -4.87050 -10.41690 H 0.34460 -3.52110 -11.99510 H -0.15990 -4.88280 -14.40270 H -2.28910 -3.55250 -14.43800 H -1.89560 -4.18950 -12.78200 H -1.59530 -2.44590 -13.17440 H 0.39630 -1.32600 -13.87890 H 0.24360 -0.44510 -16.54460 H 1.64050 1.48130 -15.74330 H 0.32550 1.04120 -14.56870 H 2.03610 0.54260 -14.23830 H 3.17230 -1.51620 -14.67100 H 5.11760 -1.26300 -16.68520 H 6.38750 -2.96790 -15.34920 H 5.60350 -1.70750 -14.30070 H 4.86530 -3.35700 -14.43600 H 3.09900 -4.16610 -15.82960 H 4.01900 -5.95410 -17.79490 H 1.80360 -7.08950 -17.46710 H 2.55770 -6.57170 -15.89670 H 1.19510 -5.60970 -16.60530 H 1.21590 -3.64120 -17.96230 H 0.36710 -4.14630 -20.59480 H -0.60270 -1.83320 -20.47810 H -0.87330 -2.77760 -18.94910 H 0.41340 -1.50280 -19.00800 H 2.76300 -1.67560 -19.41580 H 3.50720 -0.55140 -21.88310 H 5.62300 0.08540 -20.69040 H 4.14310 0.35300 -19.67000 H 5.20380 -1.08420 -19.36410 H 5.01890 -3.34720 -20.11320 H 7.02060 -4.02890 -21.96640 H 6.90040 -6.30250 -20.90800 H 6.83340 -4.96190 -19.68290 H 5.31730 -5.84130 -20.14380 H 3.61710 -5.29210 -21.73250 H 3.62210 -7.02340 -23.94800 H 1.13410 -6.68660 -23.92250 H 1.82280 -6.90230 -22.25460 H 1.35990 -5.24880 -22.83410 H 2.68050 -3.51210 -23.81200 H 2.06890 -3.10060 -26.52530 H 2.57690 -0.69120 -26.03400 H 1.61020 -1.48050 -24.71290 H 3.38600 -1.19780 -24.48760 H 5.25230 -2.65440 -24.82190 H 6.83530 -1.88100 -27.01310 H 8.74950 -2.74740 -25.63840 H 7.55840 -1.79620 -24.64880 H 7.56250 -3.60640 -24.56320 H 6.23280 -5.22560 -25.71500 H 7.72800 -6.71110 -27.57590 H 6.19480 -8.59860 -26.95050 H 6.73110 -7.63250 -25.50770 H 5.06520 -7.40010 -26.18210 H 4.21560 -5.77380 -27.71510 H 3.54450 -6.89620 -30.20410 H 1.71160 -5.18020 -30.22160 H 1.91780 -5.95930 -28.59280 H 2.55960 -4.28970 -28.88350 H 4.75200 -3.54250 -29.47670 H 4.86400 -2.52250 -32.09450 H 6.57470 -0.94200 -31.15630 H 5.15950 -1.17590 -30.04040 H 6.73060 -2.01010 -29.69420 H 7.46640 -4.22630 -30.20780 H 9.49340 -4.25710 -32.15610 H 10.36630 -6.23670 -30.88180 H 9.80160 -4.90030 -29.78730 H 8.76670 -6.36810 -30.02930 H 6.92810 -6.75400 -31.50820 H 7.55730 -8.58990 -33.54270 H 5.15560 -9.29120 -33.33200 H 5.93940 -9.00410 -31.71770 H 4.81160 -7.76470 -32.40770 H 5.25590 -5.77470 -33.65640 H 4.41870 -5.98040 -36.33260 H 3.90590 -3.53200 -36.11660 H 3.40630 -4.47830 -34.64780 H 4.91440 -3.47430 -34.60590 H 7.20030 -4.07720 -34.96320 H 8.23160 -3.00100 -37.34720 H 10.38710 -2.84180 -36.06940 H 8.95100 -2.34300 -35.07360 H 9.70590 -3.97060 -34.81860 H 9.11780 -6.11720 -35.69220 H 10.44310 -9.29640 -38.75020 H 11.01570 -7.08270 -37.52830 H 10.42590 -9.33840 -36.59660 H 10.57380 -8.07000 -35.30350 H 8.93460 -8.61760 -35.84880 H 8.18490 -8.69100 -40.63490 H 9.79510 -9.35240 -41.16870 H 8.68540 10.37830 -40.16860 N -3.71640 0.55200 0.79250 N -1.05150 1.07620 -0.14070 N -0.41200 -1.54840 -1.11540 N -2.41280 -1.74600 -3.16600 N -1.54070 0.42620 -4.82980 N 1.04960 -0.58930 -5.54180 N 0.21540 -2.95140 -6.94610 N -1.23770 -1.69360 -9.08010 N 0.93220 -0.25110 -10.28750 N 2.55820 -2.48770 -11.06270 N 0.73580 -3.72820 -12.90310 N 0.56410 -1.60920 -14.83390 N 3.31110 -1.56470 -15.67040 N 3.47040 -4.21380 -16.76780 N 1.54170 -3.92380 -18.87570 N 2.87080 -1.88370 -20.39840 N 5.24230 -3.34430 -21.09840 N 4.02140 -5.43150 -22.64770 N 2.91120 -3.81670 -24.74710 N 5.35780 -2.76370 -25.82060 N 6.55210 -5.23230 -26.67330 N 4.59150 -6.00880 -28.62280 N 4.89590 -3.80680 -30.44100 N 7.62820 -4.25290 -31.20460 N 7.31610 -6.82750 -32.43800 N 5.55340 -6.07090 -34.57520 N 7.30060 -4.25500 -35.95250 N 9.37190 -6.11030 -36.66990 N 9.64690 -8.81000 -39.13460 O -5.66860 1.42350 1.54160 O -2.10740 1.19170 -2.18120 O 0.65560 -0.35220 -2.76490 O -0.72390 -2.82450 -4.29580 O -2.17470 -1.00280 -6.51740 O 0.53980 0.36890 -7.57010 O 1.98880 -2.40880 -8.30730 O -0.32150 -3.40480 -10.31460 O -0.15950 -0.82320 -12.22980 O 2.96820 -1.17170 -12.90440 O 2.67160 -4.15730 -14.06940 O 0.50850 -3.36630 -16.31750 O 2.36870 -1.15050 -17.72760 O 4.80410 -3.16850 -18.32350 O 3.03160 -5.25250 -20.01880 O 2.03450 -3.08140 -22.17540 O 4.99650 -2.21010 -23.08460 O 5.91220 -5.17670 -23.93280 O 3.52570 -5.61160 -26.04810 O 4.24540 -3.02130 -27.81760 O 7.27030 -3.93360 -28.43100 O 6.44910 -6.74700 -29.76130 O 4.55720 -5.44740 -32.01760 O 6.85500 -3.56700 -33.25970 O 8.87880 -5.98600 -33.90150 O 6.80070 -7.60580 -35.75000 O 6.31330 -5.18270 -37.81160 O 9.41720 -4.85650 -38.59800 O 8.23030 -7.05800 -38.90930 ________________________________________________________________ _______________________________________________________________ Table 3: Cartesian coordinates of the water cluster (Angstrom). _______________________________________________________________ Atom x y z O -1.92649 0.41885 0.30394 O 1.19668 -0.04145 0.42587 O 0.10501 1.02169 -2.02618 O -0.69563 -1.79961 -1.40220 O 1.71889 -0.49832 3.40046 O -2.90867 0.43623 -2.34864 O -0.71898 -2.03672 1.58354 O 0.09643 2.56985 1.21862 O -2.87031 2.81360 1.77031 O -3.68432 -0.90139 2.38297 O -1.03513 0.53650 3.06838 O -2.33220 -0.18777 -5.29366 O 2.14296 -1.47302 -2.09524 O 3.00742 1.68503 -1.26838 O 1.04499 -4.28818 -0.91614 O -2.46799 -2.87637 4.17314 O -3.60449 -2.02869 -0.55900 O 0.09771 -5.02625 1.83533 O -1.82660 3.19850 -1.23096 O 4.04479 2.32811 1.29971 O -0.50169 2.04744 -4.77630 O 0.62030 -3.01734 4.16721 O 1.03641 3.91377 -1.31397 O -0.05917 4.74395 3.30585 O -2.83116 -4.07081 1.42368 O -1.95301 -4.59576 -1.42835 O 4.42582 0.55234 3.78459 O -3.64697 0.54645 4.89899 O 0.34718 -0.90354 -4.48374 O -0.87243 -0.74261 5.71285 O 4.08936 -0.73356 1.06414 O 4.47484 -0.63613 -3.88752 O 5.54620 0.10720 -1.36956 O -5.99617 0.40549 -1.90442 O -3.14909 2.78790 -4.08193 O -0.03565 -3.72767 -3.63321 O -4.91873 1.10084 0.65651 O -4.87902 -4.98060 -0.73006 O 2.03245 2.48733 3.55750 O -2.87841 -2.50202 -3.51261 O -3.37965 -1.72519 6.87633 O -1.90347 3.01107 4.66089 O 2.62625 -5.15843 3.79164 O 3.98989 -2.51678 3.68131 O -5.77826 -2.57671 -2.48894 O 2.38366 1.57586 -4.02819 O 2.27634 4.63515 1.34743 O 2.14566 -2.86754 1.33590 O 2.55471 -0.29343 -6.31312 O 2.74232 -2.95766 -4.73880 O -5.05301 -0.38069 -4.44543 H -2.36868 0.50264 1.13163 H -1.06528 0.74780 0.49737 H 0.89711 -0.40740 -0.38900 H 1.34550 0.86093 0.19837 H 0.50962 1.59451 -2.65556 H -0.31153 0.37282 -2.56840 H -0.56254 -2.70217 -1.16686 H -1.15946 -1.45903 -0.65616 H 2.01446 -0.42500 2.50883 H 2.52319 -0.55746 3.88747 H -2.73690 -0.33092 -1.82903 H -2.49669 1.11492 -1.84132 H -0.26540 -1.23104 1.76743 H -1.61073 -1.83078 1.80740 H -0.61053 3.04711 1.61866 H 0.36054 1.98011 1.90516 H -3.72085 2.45272 1.95485 H -2.87204 2.87619 0.82986 H -4.41784 -0.32146 2.49877 H -3.23889 -0.84575 3.21144 H -0.41106 0.34990 3.74908 H -1.69221 1.04595 3.51140 H -2.14169 -1.11063 -5.32154 H -2.03115 0.05675 -4.43400 H 1.83425 -2.34312 -1.90657 H 1.37756 -1.05337 -2.45157 H 2.83559 2.39208 -1.86782 H 2.75778 0.92910 -1.77325 H 0.42812 -4.78525 -0.40541 H 0.88285 -4.58099 -1.79665 H -1.62708 -3.26447 4.00101 H -2.96070 -3.08065 3.39654 H -3.48869 -2.96021 -0.47581 H -3.53704 -1.73405 0.33294 H 0.75992 -5.36144 2.41528 H 0.02115 -4.12381 2.09595 H -1.17391 2.57602 -0.95615 H -1.31212 3.95569 -1.45393 H 3.70730 1.51126 0.97267 H 3.97965 2.89776 0.55177 H -0.85197 2.75342 -4.25932 H -1.17776 1.91103 -5.41889 H 0.84254 -2.56742 3.36902 H 0.52220 -2.30801 4.77973 H 1.05873 3.21798 -0.67843 H 1.36061 4.65420 -0.82952 H 0.16378 5.30850 2.58523 H 0.75911 4.33298 3.52708 H -1.99646 -4.28612 1.04190 H -3.40489 -4.73170 1.07518 H -1.65993 -4.57136 -2.32366 H -2.74944 -5.09721 -1.46961 H 4.85032 -0.27889 3.91529 H 4.73577 0.82828 2.93838 H -3.33766 1.39731 5.15858 H -3.91660 0.15055 5.71013 H 0.25170 -0.13156 -5.01585 H 1.17110 -1.25436 -4.77669 H -1.61967 -0.98300 5.19046 H -1.20889 -0.78065 6.59199 H 4.11852 -1.53185 1.56374 H 3.36435 -0.87772 0.47896 H 5.36733 -0.42488 -3.67138 H 4.05095 -0.59495 -3.04615 H 5.19230 0.94183 -1.11239 H 5.62799 -0.35209 -0.55128 H -5.13608 0.47545 -2.28281 H -6.55999 0.47937 -2.65564 H -3.19087 2.92811 -3.15101 H -3.51511 1.92645 -4.19412 H 0.62175 -3.58735 -4.29259 H -0.52727 -2.92332 -3.65103 H -5.70457 1.26199 0.16290 H -4.47494 0.44918 0.13960 H -5.35684 -4.29006 -1.15685 H -5.49013 -5.69740 -0.72227 H 1.77327 1.72442 4.04573 H 2.95438 2.34503 3.42264 H -3.73052 -2.86403 -3.33923 H -2.54284 -2.31713 -2.65162 H -3.54438 -2.34308 7.56762 H -3.36871 -2.25697 6.09847 H -2.09708 3.33196 3.79610 H -1.25086 3.61963 4.96276 H 2.05089 -4.71025 4.38863 H 2.81746 -5.97272 4.22484 H 4.36401 -3.35379 3.89810 H 3.14287 -2.74952 3.33927 H -6.12402 -2.08270 -3.21292 H -5.58007 -1.91284 -1.84958 H 3.02973 1.06844 -4.48919 H 1.77540 1.81258 -4.70756 H 3.02636 4.76390 1.90309 H 1.96608 3.78115 1.59913 H 1.47967 -2.51892 0.76741 H 2.22262 -3.76212 1.05000 H 3.21827 -0.77605 -5.84882 H 2.53159 -0.70341 -7.16060 H 3.13480 -2.42947 -4.06398 H 3.38390 -3.63061 -4.88946 H -4.21351 -0.60715 -4.08111 H -4.85181 -0.23649 -5.35432 ________________________________________________________________ ________________________________________________________________ Table 4: Cartesian coordinates of insulin (Angstrom). ________________________________________________________________ Atom x y z C 0.03300 22.18400 14.19400 C 0.11500 20.61100 14.05700 C 0.40400 5.92400 4.31200 C 0.99000 20.37300 15.27700 C -0.79500 6.52800 4.98300 C -1.03200 7.33900 8.70500 C -1.42100 7.28000 7.23900 C -1.50400 16.50900 8.54300 C -1.52400 14.05200 5.99500 C -1.73000 19.01000 13.52400 C -2.04200 14.72000 4.88600 C -2.09800 0.43900 5.66600 C -2.12300 5.93400 4.64500 C -2.15100 16.22400 9.88800 C -2.24900 2.00800 7.21400 C -2.31200 13.12100 6.61900 C -2.38500 17.38800 7.69700 C -2.81200 10.71200 3.17200 C -2.82300 9.74000 0.82400 C -2.93500 5.93200 9.44500 C -3.07300 3.83500 -0.69400 C -3.09400 9.52700 2.28200 C -3.19600 2.20800 6.29100 C -3.23200 18.92600 13.22800 C -3.32500 18.20300 10.91300 C -3.34000 14.49300 4.38100 C -3.36400 4.49100 0.66000 C -3.41900 5.18300 11.80600 C -3.42600 17.04000 9.94700 C -3.61800 12.91100 6.18700 C -3.82400 19.21600 15.71000 C -3.93000 4.38700 5.22400 C -3.94900 15.25500 3.27600 C -3.99300 5.82500 10.55400 C -4.00800 18.42900 14.43400 C -4.15300 13.61000 5.11800 C -4.22400 3.30000 6.21400 C -4.37600 13.01700 10.27000 C -4.45400 17.36000 4.72600 C -4.57000 9.09200 2.44000 C -4.73800 18.06300 8.20400 C -4.73900 18.65200 17.97200 C -4.76600 18.58700 6.75500 C -4.89700 4.48700 0.92300 C -4.95700 16.30800 3.74900 C -5.03800 8.16200 1.35900 C -5.08900 18.94800 16.50900 C -5.12700 5.36100 5.10400 C -5.15200 20.75000 5.63100 C -5.37900 12.42800 -1.04600 C -5.41700 5.87700 0.53800 C -5.49700 14.52200 14.90300 C -5.54200 22.66000 -0.05300 C -5.56500 7.84100 13.61600 C -5.57800 13.34300 0.00300 C -5.57900 19.89700 6.82000 C -5.60300 15.40700 13.66800 C -5.74000 13.73100 10.28200 C -5.82800 21.60100 0.81900 C -5.84600 14.47200 8.94900 C -5.86700 8.94400 -6.68000 C -5.93900 8.60400 6.67000 C -5.95500 9.16900 -5.26200 C -5.97800 8.20400 4.23700 C -6.07200 7.68300 -7.14500 C -6.10800 7.53600 5.62000 C -6.27900 8.10400 -4.48200 C -6.30000 12.38100 -2.10400 C -6.33200 22.84600 -1.20400 C -6.36700 6.60900 -6.32800 C -6.38800 5.64600 10.12300 C -6.42200 9.79900 18.16200 C -6.47000 6.82800 -4.94300 C -6.53900 8.24900 -2.96400 C -6.59200 17.34800 2.28400 C -6.67000 14.17700 0.00800 C -6.72600 13.66700 15.27300 C -6.76900 18.28800 1.05700 C -6.83100 10.39300 8.04700 C -6.89900 12.46500 14.32700 C -6.90600 5.96800 0.49300 C -6.91100 20.77200 0.51700 C -6.92300 12.19800 11.91500 C -6.98200 7.25700 13.79500 C -6.98600 9.68400 6.70400 C -6.99600 12.91600 10.55500 C -7.20400 2.11000 15.15200 C -7.24600 19.66000 1.49000 C -7.25000 7.05100 15.29800 C -7.36100 21.96300 -1.52100 C -7.42800 13.23600 -2.06200 C -7.44200 17.13900 -1.06200 C -7.47500 4.77100 9.58600 C -7.60900 14.13800 -1.00700 C -7.66500 20.96600 -0.64600 C -7.66900 12.32200 3.19700 C -7.73700 9.10400 18.36000 C -7.82000 7.82600 17.48300 C -7.85400 8.99300 -2.70400 C -8.05300 11.55700 14.66100 C -8.28600 5.41900 8.41200 C -8.35900 10.90200 1.33700 C -8.40300 3.70500 14.32500 C -8.42700 9.30100 6.53300 C -8.53700 16.33300 -1.71000 C -8.77900 3.62200 6.60200 C -8.81100 11.50200 2.65800 C -8.81300 15.00000 -1.07100 C -8.81800 15.70300 -5.44800 C -8.83900 2.51700 13.87100 C -8.85800 3.23000 10.87100 C -8.99200 8.19100 -3.33700 C -9.09100 6.14300 1.72500 C -9.10400 7.05000 17.77100 C -9.11600 7.53500 12.64800 C -9.15500 3.28600 -1.70000 C -9.21200 9.81800 -0.83100 C -9.29900 9.87300 0.72600 C -9.35100 4.61900 7.56700 C -9.35300 13.27700 10.72900 C -9.38100 15.92200 -3.99000 C -9.56300 7.42900 1.00800 C -9.59400 4.19300 -2.80200 C -9.64300 8.66300 10.53000 C -9.65400 6.06200 3.10500 C -9.83300 14.69000 8.32100 C -9.92200 17.11800 13.16500 C -9.93800 2.10100 12.92100 C -10.03500 20.25100 -4.41700 C -10.06000 3.06400 11.78100 C -10.07000 15.70800 12.61900 C -10.09300 5.62600 6.77300 C -10.09300 8.53100 12.01500 C -10.11200 3.48000 -4.03400 C -10.13400 12.26000 2.60500 C -10.35100 11.73000 -7.57300 C -10.48200 13.02200 -9.70400 C -10.49700 9.90500 14.02200 C -10.50800 11.33400 14.62200 C -10.53200 14.24100 10.70700 C -10.59300 6.32800 -3.17100 C -10.69300 5.09900 -2.26100 C -10.82900 14.38500 -9.17300 C -10.83900 10.43000 -6.92100 C -10.84300 17.25100 5.06900 C -10.86500 16.11600 -6.72100 C -10.99100 14.33700 9.27500 C -11.10000 12.69400 -11.05000 C -11.16000 17.76500 6.35600 C -11.31200 19.51100 -4.64200 C -11.35900 15.73300 3.11800 C -11.43700 6.76700 17.08600 C -11.54500 16.15300 4.55700 C -11.58500 12.76800 -3.07900 C -11.70400 13.00500 9.02500 C -11.70600 12.13900 14.14900 C -11.76200 5.95800 15.87100 C -11.91700 7.05700 -3.25600 C -12.04000 10.61100 6.05800 C -12.08100 15.58700 -7.47100 C -12.08400 16.74600 0.90800 C -12.09800 11.51700 -5.23500 C -12.10200 8.52100 4.63300 C -12.13700 17.11400 7.13500 C -12.15700 3.12600 10.63900 C -12.28200 7.99300 17.37100 C -12.33100 19.30500 -3.56800 C -12.34900 16.70000 2.41000 C -12.45800 11.74200 -3.78000 C -12.50200 2.64100 8.24400 C -12.55000 15.58800 5.32100 C -12.55900 12.29500 -11.18200 C -12.60500 0.45500 6.71500 C -12.79000 16.28400 -1.32600 C -12.83400 16.02700 6.63800 C -12.85800 17.71700 -1.84400 C -12.86100 9.69500 5.15100 C -12.89800 11.11400 -12.05300 C -12.94900 11.28900 14.51400 C -12.97000 13.01800 9.88500 C -13.08300 1.85000 7.05600 C -13.11200 2.46300 9.67900 C -13.25900 15.62700 -6.48700 C -13.35600 5.70900 13.96600 C -13.41600 8.53800 -1.93600 C -13.46100 9.70000 -2.83100 C -13.50600 10.40200 3.93400 C -13.59100 8.99300 -0.43100 C -13.61000 8.66900 10.59100 C -13.68300 19.68700 -4.17400 C -13.74700 15.46800 -2.13100 C -13.84600 7.67400 0.23000 C -13.89700 6.88000 13.09600 C -13.93200 3.38900 14.69000 C -14.05400 11.64300 13.55400 C -14.12200 11.71300 4.41900 C -14.42100 4.60800 13.95600 C -14.49300 12.58000 3.22600 C -14.60700 5.23900 3.85600 C -14.64000 15.00400 -6.70900 C -14.64900 7.64600 10.90200 C -14.74900 17.12000 3.01400 C -14.83800 9.89800 -0.30700 C -15.31100 6.91800 9.73300 C -15.47000 2.14000 9.85300 C -15.65900 5.05600 14.70000 C -15.78600 15.08700 -5.75300 C -15.95400 12.49900 5.89000 C -16.01100 5.13300 3.35500 C -16.05900 4.26100 2.11000 C -16.09600 16.53600 3.41100 C -16.17300 14.69500 1.86000 C -16.18700 13.19600 1.59800 C -16.47500 7.45200 4.28400 C -16.56100 7.73300 6.67600 C -16.59100 16.89000 4.79200 C -16.61700 16.77800 -4.16400 C -16.73700 6.45000 3.15600 C -16.81800 11.77700 8.17000 C -16.83500 4.12700 15.01400 C -16.85100 2.80200 9.87500 C -16.89300 -0.87400 6.91800 C -16.98800 7.00600 7.99800 C -17.19300 12.15600 6.74200 C -17.22700 2.94500 11.32500 C -17.29000 8.70900 4.08900 C -17.56900 11.04900 10.53700 C -17.62400 12.98800 1.21600 C -17.82700 1.64200 7.95800 C -17.84800 11.66200 0.46900 C -17.88800 11.75900 9.24700 C -17.95600 16.27400 5.20900 C -18.15700 -0.84900 7.72500 C -18.46200 7.23500 8.23600 C -18.48400 3.74100 11.51500 C -18.62900 11.23400 4.94400 C -18.79400 0.53700 7.52900 C -19.15900 11.74400 -0.28700 C -19.28600 9.98100 4.37300 C -19.33800 -1.81600 7.60500 C -19.72100 1.78400 1.38400 C -19.80500 2.70100 3.67600 C -19.83500 1.90500 -0.01300 C -19.91700 2.87600 2.19800 C -20.05400 3.14400 -0.57800 C -20.13100 4.11300 1.62400 C -20.17300 4.29900 0.22600 C -20.19700 1.03300 5.58800 C -20.19900 1.29600 4.07900 C -20.71300 9.78000 4.97700 C -21.41900 7.36500 4.56600 C -21.43200 8.71100 4.21400 C -22.05800 6.38800 3.78200 C -22.06100 9.07400 3.00100 C -22.73900 8.12600 2.22800 C -22.74100 6.79000 2.68700 H 0.30300 5.90600 3.22400 H 0.32370 6.09080 6.78530 H 0.63600 20.44200 13.12800 H 1.01100 22.46900 14.58700 H 1.32700 6.43600 4.59000 H 1.33730 4.03660 4.53050 H 2.50880 19.80400 16.13640 H -0.10000 22.46400 13.17400 H -0.25300 6.66500 8.93300 H -0.49400 14.19700 6.30700 H -0.52700 16.94900 8.62700 H -0.68300 7.59800 4.88100 H -0.72700 22.39500 14.89400 H -0.88200 8.32900 9.09200 H -1.00880 11.87470 7.67350 H -1.38700 15.67800 8.14100 H -1.40100 15.41000 4.34700 H -1.46900 16.42900 10.66700 H -1.74200 -0.36600 5.04400 H -1.86000 11.13600 2.96300 H -1.92180 21.08910 13.81220 H -1.96200 2.42200 8.14700 H -2.01000 10.37300 0.51700 H -2.02410 4.84670 6.33130 H -2.08700 18.37000 7.42900 H -2.23440 7.69550 10.41180 H -2.26800 15.23800 10.01600 H -2.63300 8.57700 2.61800 H -2.72300 5.94500 12.22600 H -2.77600 16.82800 6.84900 H -2.79100 8.81500 0.26700 H -2.81690 19.24890 18.52380 H -2.85200 4.31700 11.77700 H -2.92400 5.44200 0.52400 H -2.92500 18.89800 16.25600 H -2.92800 3.86100 1.37700 H -3.00800 10.76600 4.23800 H -3.30900 15.72100 2.51100 H -3.46800 11.47900 2.68600 H -3.52300 19.85300 12.86200 H -3.56400 17.41900 14.53000 H -3.61790 20.38950 17.49600 H -3.65900 10.28500 0.34300 H -3.66750 16.88260 12.51520 H -3.67100 13.71600 10.69400 H -3.69730 1.15280 4.46980 H -3.73800 20.28700 15.53000 H -3.78600 4.03700 4.20300 H -3.81300 18.96100 6.42100 H -3.85310 8.28030 4.32120 H -4.01200 3.87700 7.19100 H -4.05580 20.17430 19.22100 H -4.10100 20.53200 5.45900 H -4.13200 12.97800 9.21200 H -4.19300 6.87000 10.69700 H -4.22450 6.70670 6.34190 H -4.23300 16.49900 10.32500 H -4.23600 12.20200 6.74100 H -4.24000 17.69800 17.93000 H -4.35800 12.04400 10.66600 H -4.51040 6.43880 2.35430 H -4.52100 14.48700 2.67600 H -4.55010 17.74280 2.24360 H -4.58800 11.74300 -1.08200 H -4.75300 13.78000 14.55100 H -4.77800 23.29200 0.13900 H -4.83900 14.90200 8.83200 H -4.88700 4.21300 1.96300 H -4.88700 13.28100 0.76100 H -4.91200 4.11270 9.79260 H -4.93000 9.09000 6.83700 H -5.01900 10.04900 2.60500 H -5.02800 6.08300 -0.44900 H -5.06100 18.36300 14.13200 H -5.11200 14.94500 15.79400 H -5.16200 13.44000 4.78300 H -5.22100 2.94600 6.34500 H -5.22770 7.85470 -9.09660 H -5.24200 3.71100 0.27900 H -5.26800 21.80900 5.82100 H -5.30800 21.44900 1.71400 H -5.35700 20.38500 7.80400 H -5.40400 7.92200 12.54100 H -5.50100 9.74300 -7.32600 H -5.50900 8.74400 14.17600 H -5.61100 18.05400 16.14300 H -5.63600 18.75300 18.54200 H -5.67600 9.08300 17.74900 H -5.70500 14.49500 11.07300 H -5.71300 8.44000 -2.36700 H -5.74100 20.43200 4.74600 H -5.76400 10.44600 8.27200 H -5.77000 19.77600 16.50700 H -5.79400 18.44000 0.65800 H -5.80600 10.16800 -4.89900 H -5.81500 15.77900 4.15800 H -5.96200 8.07100 7.66200 H -5.97800 11.93100 14.29200 H -5.98400 13.79500 8.14000 H -6.00900 10.20300 19.06200 H -6.06900 23.58900 -1.91400 H -6.07120 16.95630 6.02090 H -6.23700 11.72800 -2.90600 H -6.43300 13.29100 16.23000 H -6.46900 10.53600 17.31500 H -6.47500 1.54600 15.73900 H -6.53300 5.60000 -6.69300 H -6.56200 15.23700 9.03500 H -6.68200 19.92900 2.38000 H -6.71400 7.14300 -2.80800 H -6.72000 11.83000 3.15900 H -6.80900 10.43700 5.90300 H -6.82400 6.01500 -4.28100 H -6.85200 6.27800 13.37000 H -6.89200 14.83900 0.83000 H -6.99000 7.24500 17.84400 H -7.04600 3.87600 9.16400 H -7.07000 12.16300 9.79000 H -7.07840 5.89780 2.49830 H -7.12800 7.11300 5.63500 H -7.19800 11.41700 7.97000 H -7.21610 14.08410 12.95170 H -7.29300 10.76100 1.30100 H -7.30400 9.80600 8.82000 H -7.35170 15.94160 -3.55340 H -7.45170 20.52160 6.51920 H -7.48080 8.75580 -0.60290 H -7.59400 14.31100 15.20100 H -7.59700 5.77100 7.65700 H -7.74930 9.05380 15.63140 H -7.76000 12.00700 4.29900 H -7.76600 9.92000 -3.26300 H -7.77070 9.10160 13.09730 H -7.83200 13.36000 3.11400 H -7.88900 8.74400 19.40400 H -7.89200 3.05300 6.76600 H -7.92900 22.11000 -2.39300 H -8.04770 14.82100 10.32300 H -8.08340 8.55940 1.88540 H -8.10700 14.93200 -5.21000 H -8.11500 13.20300 -2.82700 H -8.12070 16.28290 13.83380 H -8.13790 0.47500 14.22040 H -8.16460 20.22270 -3.41850 H -8.23800 4.42500 5.91200 H -8.24900 2.81500 -2.02900 H -8.26600 19.63400 1.75600 H -8.30000 16.59500 -5.72500 H -8.43100 20.28700 -0.80100 H -8.51100 11.77600 0.62300 H -8.52990 17.87130 14.64020 H -8.53600 9.14000 5.43500 H -8.54080 17.23110 0.72270 H -8.70000 8.41600 7.09400 H -8.75100 9.29600 10.48600 H -8.75400 4.70100 14.16400 H -8.79600 4.86300 -3.14400 H -8.87200 6.14100 3.91600 H -8.92400 14.35300 8.82000 H -8.98300 3.76000 -0.73400 H -8.99200 6.11500 8.84500 H -8.99600 10.69600 3.40100 H -9.01680 5.34300 10.97930 H -9.01800 10.19300 6.83300 H -9.14080 7.02020 -1.66300 H -9.30820 13.01500 13.88740 H -9.31900 10.58330 18.55040 H -9.32210 18.81080 -3.12870 H -9.38900 3.30200 -4.79100 H -9.41900 5.50200 5.80600 H -9.41900 12.84100 -9.75700 H -9.44700 7.70800 10.10700 H -9.45600 16.89400 -1.66900 H -9.46000 15.02700 -0.22500 H -9.48000 3.24100 5.85500 H -9.50050 16.45120 14.95690 H -9.50800 14.58000 -1.88200 H -9.58900 1.16700 12.40800 H -9.63400 5.33900 1.16600 H -9.67700 17.91600 12.50200 H -9.83400 15.76900 8.27800 H -9.89400 2.48700 -1.49900 H -9.89800 4.04500 8.30100 H -9.96360 10.77690 12.23640 H -9.97350 8.09250 16.16870 H -9.98500 14.13700 7.41100 H -10.01500 5.04800 3.44900 H -10.03700 6.67800 6.62700 H -10.09270 14.22560 -6.25760 H -10.11800 17.78600 4.48000 H -10.14900 9.65500 -7.00100 H -10.19600 13.08500 1.88700 H -10.21400 12.63000 3.68700 H -10.32900 5.99500 -4.15200 H -10.33100 10.13800 0.87600 H -10.35600 5.42100 -1.25800 H -10.40400 15.89100 2.63300 H -10.44200 6.63700 3.58000 H -10.47000 11.88900 -11.42600 H -10.48510 16.40880 10.71970 H -10.51200 3.97600 12.04100 H -10.53200 12.56300 -3.10300 H -10.58600 2.50600 -3.79400 H -10.58600 11.33200 15.70800 H -10.58800 18.56000 6.78800 H -10.62040 1.21340 6.84710 H -10.74260 9.87760 -4.80500 H -10.76700 1.75800 13.51200 H -10.77500 17.38600 13.83200 H -10.84400 -0.58640 6.43200 H -10.84830 1.45960 10.48640 H -10.91100 13.49600 -11.77500 H -10.99900 4.06600 -4.35300 H -11.04100 5.33800 6.32400 H -11.05000 12.19000 9.29500 H -11.08200 8.96700 4.49400 H -11.08200 11.68900 2.57700 H -11.09600 8.14100 11.90000 H -11.12700 10.15300 6.56000 H -11.13200 18.61900 -5.23500 H -11.24100 13.66500 11.32900 H -11.36300 6.24000 18.01300 H -11.45900 2.30800 8.33600 H -11.46580 10.30520 -2.50980 H -11.54920 11.22390 -9.28690 H -11.57540 7.72430 -1.32790 H -11.66800 11.44200 5.38300 H -11.67000 4.63200 -2.36000 H -11.67700 14.70600 3.11700 H -11.71100 13.73800 -3.52900 H -11.73900 15.09200 9.08400 H -11.74100 10.14500 -7.48600 H -11.74260 17.19320 -3.56860 H -11.78100 12.51900 13.13600 H -11.79600 15.88200 -1.31500 H -11.84800 8.49500 18.23100 H -11.85400 12.98800 14.88400 H -11.85700 20.11700 -5.43600 H -11.92600 7.66100 5.27100 H -11.95330 16.96310 9.17900 H -12.00000 13.00700 7.98000 H -12.03860 13.40330 -7.81350 H -12.16200 17.63800 2.92100 H -12.16500 19.98400 -2.73100 H -12.32500 16.28900 -8.28400 H -12.34700 8.59900 16.47000 H -12.41400 8.17300 3.66400 H -12.53100 5.25600 13.44100 H -12.59200 10.93400 6.97000 H -12.63700 3.69600 8.04800 H -12.76100 13.06600 10.96000 H -12.77200 2.45300 6.19300 H -12.77600 9.41700 0.12900 H -12.80800 10.56600 3.07400 H -12.82900 15.52700 -5.48300 H -12.83000 3.36200 14.53400 H -12.88400 10.23800 14.57900 H -13.00200 13.10800 -11.79900 H -13.03300 8.91000 11.50400 H -13.05900 7.03800 -0.28300 H -13.12500 12.27000 -10.27700 H -13.13500 15.26300 -3.04300 H -13.13930 13.55970 13.45230 H -13.14900 14.74000 4.99000 H -13.17200 1.40000 9.65900 H -13.31200 11.79400 15.40700 H -13.40500 12.22500 5.07800 H -13.43500 16.72700 -6.44000 H -13.44800 12.21200 -3.68000 H -13.45000 13.96400 9.55500 H -13.47710 7.09520 15.64270 H -13.57800 15.55400 7.25200 H -13.64500 12.19100 9.59700 H -13.66200 7.58300 1.26200 H -13.74900 9.43000 5.69800 H -13.80980 5.63190 11.46290 H -13.82110 15.24800 2.91120 H -13.84400 5.77900 3.36500 H -13.94200 3.81800 15.75200 H -13.99850 15.91930 0.51450 H -14.04600 9.51400 10.07600 H -14.07970 8.61640 17.73090 H -14.15200 1.90300 7.10300 H -14.21200 9.69300 3.44700 H -14.27000 7.84600 -1.79200 H -14.27500 2.40000 14.78500 H -14.30500 4.14500 3.94100 H -14.45300 13.96600 -6.88800 H -14.58490 13.32420 12.40680 H -14.60800 10.83000 -0.76100 H -14.66200 15.85300 -2.52500 H -14.67800 5.50800 4.93700 H -14.67920 4.05700 9.84680 H -14.68100 4.42800 12.94000 H -14.74400 7.11500 -0.06500 H -14.80460 21.10410 -4.54640 H -14.95900 15.23000 -7.72100 H -15.06500 9.88600 0.72500 H -15.22700 5.16900 15.72200 H -15.23400 3.60500 2.00100 H -15.43400 8.14900 11.48000 H -15.44300 7.75700 4.07800 H -15.53100 12.97200 0.76700 H -15.59400 9.46500 -0.96100 H -15.70850 10.52780 5.47940 H -15.73300 14.50300 -4.90200 H -15.90000 12.23700 8.53800 H -15.94100 16.43000 5.55300 H -16.02500 6.02000 14.44700 H -16.09880 18.68540 -3.71480 H -16.15230 14.38560 3.97520 H -16.15600 4.99800 1.27800 H -16.26100 -0.04400 7.31500 H -16.29400 -1.73800 7.01200 H -16.32300 3.20800 15.38700 H -16.35710 11.64300 3.15380 H -16.37100 6.92800 2.19100 H -16.38900 3.42100 11.83600 H -16.47430 8.61310 9.22110 H -16.51600 10.68500 8.11000 H -16.55200 17.94600 5.00000 H -16.59000 4.54800 4.12200 H -16.69640 16.76870 -6.10890 H -16.72500 14.92800 -6.29200 H -16.79500 3.71800 9.32500 H -16.84200 16.91100 2.70200 H -16.89300 6.00700 7.71800 H -16.90000 -0.59900 5.88100 H -17.05800 3.77800 2.13100 H -17.10700 11.46700 -0.23800 H -17.13520 17.90970 -2.56420 H -17.18320 16.23270 7.12560 H -17.18950 5.97650 5.72850 H -17.33800 1.96000 11.74900 H -17.34500 4.58400 15.87300 H -17.40300 3.72700 14.20300 H -17.42490 14.93810 -4.34410 H -17.66200 13.13500 6.76200 H -17.80000 6.28700 2.97900 H -17.84450 10.07300 6.40450 H -17.88740 15.81750 -2.92550 H -17.91300 -0.89000 8.80800 H -17.97800 10.93300 1.24000 H -18.03550 11.15530 12.59700 H -18.06000 13.79700 0.71300 H -18.12380 0.73180 5.51540 H -18.19000 12.78900 2.15800 H -18.28570 1.19130 9.88080 H -18.37600 12.74400 9.40200 H -18.72510 12.47280 11.51530 H -18.80900 11.26900 8.90000 H -18.82700 15.51270 6.99210 H -18.82900 3.05700 4.00800 H -18.85970 8.00460 5.27530 H -18.87400 6.89900 9.18500 H -18.99200 6.65700 7.46400 H -19.07400 -2.80300 7.34100 H -19.21400 2.34880 12.89830 H -19.39120 8.88850 8.85260 H -19.50100 10.10200 3.33700 H -19.55200 0.58900 3.60400 H -19.57600 0.83500 1.77400 H -19.66200 1.05800 -0.59700 H -19.70300 0.52900 8.10400 H -19.86900 -1.60700 8.54100 H -20.03900 -1.41200 6.84400 H -20.05500 3.21400 -1.63300 H -20.23300 4.99100 2.24200 H -20.29210 3.80550 12.51090 H -20.35100 5.18300 -0.22500 H -20.50200 3.41300 4.12000 H -20.60000 9.39700 5.99200 H -20.90800 7.07300 5.49600 H -21.08200 10.79600 4.99500 H -21.84800 1.16330 2.67080 H -22.02500 0.25370 4.14000 H -22.06490 2.02060 4.15790 H -22.09500 5.35000 4.12200 H -22.11200 10.11400 2.72200 H -23.25800 8.39200 1.32900 H -24.40890 6.06010 1.85010 H -6.76440 4.00080 15.72140 H -0.84810 0.38030 7.26950 N -0.60500 6.53600 6.49500 N -1.28700 20.22800 13.78900 N -1.60200 0.88000 6.82000 N -2.16400 6.98600 9.61400 N -2.67500 5.08100 5.51500 N -3.08600 1.22600 5.34500 N -3.45700 17.88000 12.19000 N -3.60600 17.54400 8.57600 N -3.76000 19.70500 18.30600 N -4.77000 8.45500 3.79800 N -4.89600 6.88600 1.46200 N -5.10300 6.50000 5.76700 N -5.16800 5.10600 10.09700 N -5.19100 17.53500 5.83300 N -5.36900 17.18900 2.65300 N -7.04400 13.02800 12.95500 N -7.36700 3.41900 15.15700 N -7.65600 8.05700 16.00900 N -7.66100 5.99400 1.60600 N -7.67600 17.53900 0.17300 N -8.01100 8.05900 13.11300 N -8.09900 1.52700 14.41200 N -8.15400 9.19700 -1.30800 N -8.18400 13.77800 10.51900 N -8.34500 16.04400 -3.16900 N -8.49700 4.46800 10.64900 N -8.86300 16.93400 14.24600 N -8.96200 8.54300 1.27500 N -9.10900 19.75100 -3.59300 N -9.23800 12.04800 14.34000 N -9.47000 7.17000 -2.67000 N -9.97300 15.28700 -6.19500 N -10.09000 7.37400 16.95300 N -10.14100 9.82900 12.70000 N -10.32600 15.54300 11.32800 N -10.88500 11.90200 -8.79300 N -11.07400 2.42900 10.87900 N -11.20500 10.57000 -5.47700 N -11.25700 0.37400 6.66000 N -11.66600 14.35700 -8.12400 N -12.23400 7.74100 -2.17100 N -12.27100 17.94400 -3.01900 N -12.40300 10.49500 -2.99000 N -12.87500 6.29300 15.27000 N -13.05600 16.26700 0.14600 N -13.71600 16.30400 2.77400 N -13.92300 12.90400 13.13500 N -14.06500 6.62300 11.77500 N -14.48000 3.00600 9.82100 N -15.31000 11.50300 5.29200 N -15.73700 12.42000 2.75800 N -15.99200 16.53200 -5.33900 N -16.16900 15.07500 3.15700 N -16.23100 7.58300 9.06400 N -16.61700 17.88300 -3.41900 N -16.76700 6.95600 5.64500 N -17.37100 15.76200 -3.78000 N -17.73400 1.83800 9.23100 N -17.93200 11.09500 6.10000 N -17.98300 15.92900 6.48300 N -18.15700 11.57200 11.61900 N -18.48900 8.76400 4.61900 N -19.02200 0.76400 6.09600 N -19.38100 3.26300 12.36800 N -21.62400 1.15100 3.71700 O 0.43900 4.56800 4.64500 O 0.48500 20.90400 16.33000 O 2.12000 19.86300 15.21700 O -0.97900 18.01800 13.50900 O -1.89900 12.42700 7.74500 O -1.90000 3.59200 -0.95900 O -2.46300 7.83300 6.76800 O -2.67500 6.16100 3.56300 O -2.86700 5.13100 8.51800 O -3.07600 19.33700 10.53500 O -3.36500 17.92500 4.49700 O -4.20100 3.67300 -1.43300 O -4.42800 15.53000 13.05300 O -5.56100 8.65200 0.34900 O -5.73000 18.19300 8.94600 O -5.88500 7.33000 -8.46800 O -6.06600 5.10200 4.29900 O -6.40200 17.42500 -1.65000 O -6.60300 10.99200 11.92200 O -6.69200 6.78500 10.49300 O -6.81460 15.92400 13.31410 O -6.96000 19.62700 6.76500 O -7.00300 8.48600 3.70300 O -7.06900 5.87800 15.67300 O -7.54300 16.78500 2.74000 O -7.56900 6.00900 -0.59800 O -7.91400 10.42800 15.16600 O -8.34400 2.20100 10.35700 O -8.88900 9.80500 17.99200 O -9.18200 6.25900 18.76700 O -9.37200 6.30500 12.69600 O -9.50200 8.52800 -4.42400 O -9.53300 12.08200 11.01500 O -9.55500 12.49800 -7.00800 O -9.83400 14.77200 13.38900 O -9.86900 21.31900 -5.06000 O -9.99700 10.38400 -1.53600 O -10.37700 15.42700 -9.69200 O -10.55000 7.41500 0.31400 O -10.56500 15.94800 -3.67300 O -10.78200 17.35100 -6.60900 O -10.80000 8.88300 14.64100 O -10.95100 17.09700 0.49400 O -11.11300 5.02300 15.41700 O -12.40200 4.25100 11.10600 O -12.41500 17.54000 8.43300 O -12.50700 12.27000 -6.15000 O -12.71600 7.04800 -4.20600 O -12.84400 9.91200 -11.80000 O -13.24100 -0.59400 6.42000 O -13.31600 11.49900 -13.25000 O -13.54400 18.52800 -1.22500 O -13.63600 7.66500 17.71100 O -13.70500 13.38600 2.73100 O -13.91100 20.91800 -4.13800 O -14.25900 7.94800 13.61900 O -14.33600 18.79700 -4.78500 O -14.53900 9.97200 -3.36900 O -14.65500 18.36400 2.88600 O -14.99400 10.92100 13.19300 O -15.02900 5.73900 9.51900 O -15.35000 0.89600 9.81400 O -15.56600 13.68100 5.77200 O -16.01800 8.81000 6.66900 O -16.14700 15.47200 0.88000 O -16.82200 9.54600 3.29200 O -16.86100 10.03000 10.59000 O -17.15500 2.35600 7.16900 O -18.59400 4.76100 10.78500 O -18.72200 12.31000 4.33700 O -18.83600 8.59800 8.01000 O -18.94600 15.96600 4.48000 O -18.95200 11.92500 -1.58800 O -20.22200 11.62900 0.30300 O -21.24900 1.03200 6.24900 O -23.38500 5.83300 1.90000 S -4.20400 6.79300 14.15100 S -4.52800 5.04100 13.23200 S -10.92600 9.43700 9.57900 S -12.02500 13.10100 -1.36800 S -12.39200 8.04000 9.39800 S -13.95600 13.76900 -1.58700 ________________________________________________________________ ______________________________________________________________________ Table 5: Cartesian coordinates of the model of vitamin B12 (Angstrom). ______________________________________________________________________ Atom x y z C -0.33160 -6.46582 -0.86703 C 0.68325 -5.39375 -1.30691 C 0.58372 -4.09773 -0.55870 C 0.61920 -2.68974 1.18678 C 0.29812 -2.80644 -0.97674 C 0.30930 6.40091 -1.16426 C -0.79941 5.34950 -1.36096 C -0.60130 4.08425 -0.58053 C -0.36515 2.75418 1.21067 C -0.40947 2.77014 -0.97944 C -2.82487 -0.07719 -0.33258 C -3.77241 -0.69405 -1.37729 C -3.06679 -0.35715 -2.71519 C -1.61133 -0.23143 -2.30504 C 0.81296 0.03680 -2.74149 C 2.01742 0.13787 -3.65572 C 3.19402 0.36718 -2.69043 C 2.54436 0.34310 -1.32491 C 2.73313 0.45083 1.16116 C 3.56625 0.64514 2.40930 C 2.53847 0.55447 3.55128 C 1.22868 0.27805 2.83880 C -1.20672 -0.18573 2.79452 C -2.55254 -0.48463 3.42970 C -3.52525 -0.39031 2.22731 C -2.61665 -0.73342 1.03288 C -0.48490 -0.15946 -3.18186 C 3.26320 0.48972 -0.13141 C 0.01374 0.09887 3.48241 Co 0.01479 0.00525 0.13032 H -0.20028 -6.75712 0.19533 H 1.71777 -5.79095 -1.20581 H 0.55498 -5.16644 -2.38397 H 1.00949 -4.75528 1.44378 H 0.71521 -2.33385 2.21727 H 0.08004 -2.46098 -1.99074 H -1.78629 5.78880 -1.09431 H -0.87531 5.07183 -2.43112 H -0.67366 4.83742 1.43203 H -0.30388 2.44287 2.25828 H -0.37380 2.37521 -1.99830 H -0.65769 -0.25294 -4.26261 H 4.34683 0.65038 -0.22127 H -0.00772 0.16194 4.57907 H -1.37444 -6.11567 -0.99823 H -0.20241 -7.38382 -1.47200 H 0.38096 6.74237 -0.11127 H 0.09936 7.29599 -1.78094 H 1.30039 6.00595 -1.46273 H -4.80275 -0.29776 -1.31655 H -3.82151 -1.79409 -1.23886 H -3.21566 -1.11426 -3.51039 H -3.41032 0.61404 -3.13622 H 2.12750 -0.78900 -4.25508 H 1.88488 0.96213 -4.38580 H 3.97982 -0.41360 -2.75970 H 3.71143 1.33594 -2.85289 H 4.35632 -0.13272 2.47066 H 4.09923 1.61767 2.37341 H 2.46805 1.49106 4.14223 H 2.76512 -0.25009 4.27987 H -2.78946 0.20768 4.26177 H -2.52905 -1.50711 3.86899 H -3.90685 0.64700 2.12572 H -4.39687 -1.06436 2.31776 H -2.55850 -1.83791 0.88206 H -3.06665 1.00013 -0.16794 N 0.77712 -3.98489 0.81131 N 0.32895 -1.94647 0.11209 N -0.56514 4.03491 0.80639 N -0.26338 1.96012 0.13850 N -1.50168 -0.14169 -0.99794 N 1.20115 0.16555 -1.41473 N 1.42401 0.23514 1.46643 N -1.28145 -0.26995 1.48384 ________________________________________________________________