WS0091
 OpenBabel09292510192D

170178  0  0  1  0  0  0  0  0999 V2000
  456.2200  201.5000    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  480.7200  205.7000    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  505.2200  209.8900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  442.7600  206.4700    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  467.2600  210.6700    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  491.7600  214.8700    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  426.8800  225.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.9800  193.5700    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  203.9700  201.9600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  228.4700  206.1600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  277.4700  214.5500    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  301.9600  218.7500    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  350.9600  227.1400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  375.4600  231.3400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  399.9600  235.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  424.4500  239.7300    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  448.9500  243.9300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  497.9500  252.3300    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  522.4500  256.5200    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  538.3300  237.4000    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  166.0100  202.7400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  190.5100  206.9400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  239.5100  215.3300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  264.0000  219.5300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  313.0000  227.9200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  337.5000  232.1200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  386.5000  240.5100    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  435.4900  248.9100    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  459.9900  253.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  484.4900  257.3000    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  508.9900  261.5000    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  524.8700  242.3800    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  139.0900  212.6900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  626.6500  256.2000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  150.1300  221.8600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  174.6300  226.0600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  680.4500  258.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  652.5500  259.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  613.5400  263.1500    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  638.6600  263.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  172.2000  240.2000    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  673.1600  270.9800    0.0000 C   0  0  3  0  0  3  0  0  0  0  0  0
  701.9500  271.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  196.7000  244.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  245.7000  252.7900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  270.2000  256.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  319.1900  265.3800    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  343.6900  269.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  390.4500  278.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  539.4800  277.8000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  638.6600  278.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.7400  253.5700    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  232.2400  257.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  613.9700  277.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  281.2300  266.1600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  305.7300  270.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  354.7300  278.7500    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  651.4200  282.4500    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  377.6800  284.5400    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  680.3700  283.3900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  694.6500  283.2400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  402.8700  286.0500    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  527.1100  284.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  551.8400  284.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  576.6900  284.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  601.5500  284.9400    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  626.3300  285.0700    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  378.2000  300.4100    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  278.7800  300.3800    0.0000 C   0  0  0  0  0  1  0  0  0  0  0  0
  402.8700  300.4000    0.0000 C   0  0  3  0  0  3  0  0  0  0  0  0
  427.7300  300.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  453.2300  300.2900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  502.2500  300.0900    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  527.1100  300.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  551.8400  299.7500    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  291.2100  307.5600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  366.0300  307.1500    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  390.4500  307.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  489.8300  307.2600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  464.9700  307.2600    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  514.6800  307.2600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  539.8100  306.7700    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  137.9500  288.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  155.6700  300.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.3100  310.4800    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  266.3600  321.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  291.2100  321.9100    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  340.9200  321.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  390.5200  322.0100    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  216.6500  321.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  365.7800  321.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  441.5200  321.9100    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  465.1500  321.6100    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  164.3200  312.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  187.0000  321.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  229.0700  329.0800    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  253.9300  329.0800    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  303.6400  329.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  328.4900  329.0800    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  378.0300  329.0600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  453.2600  328.6600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  158.4900  326.0700    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  181.3000  335.3600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  328.4900  343.4300    0.0000 C   0  0  0  0  0  1  0  0  0  0  0  0
  167.0500  337.0200    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  458.6400  187.3600    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  483.1400  191.5500    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  516.2500  219.0600    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  415.8400  216.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  440.3400  220.6200    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  464.8400  224.8100    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  489.3300  229.0100    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  500.3700  238.1800    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  402.3800  221.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  533.4800  265.6900    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  473.4500  248.1300    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  179.4700  197.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  252.9700  210.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  326.4600  222.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  215.0100  211.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  288.5000  223.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  362.0000  236.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  410.9900  244.7100    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  549.3700  246.5700    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  141.5100  198.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  657.9700  246.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  673.2800  246.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  163.5900  216.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  457.5700  267.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  506.5600  275.6400    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  513.8300  233.2100    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  199.1300  230.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  272.6200  242.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  346.1100  255.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  697.2000  257.9200    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  388.9200  264.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  221.2000  248.5900    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  294.6900  261.1800    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  564.2600  277.7600    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  589.1200  277.7600    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  658.8100  270.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  716.2200  272.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  368.1900  273.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  514.6800  277.7600    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  183.2400  249.3700    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  256.7400  261.9600    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  330.2300  274.5500    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  427.7300  286.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  229.8100  271.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  303.3100  284.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  477.4000  300.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  576.6900  299.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  147.4900  278.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  159.6300  286.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  216.6500  307.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  266.3600  307.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  340.9200  307.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  415.3000  307.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  440.1600  307.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  316.0700  321.9100    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  124.1000  284.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  241.5000  321.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  141.3200  300.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  204.2200  329.0800    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  278.7800  329.0800    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  353.3500  329.0800    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  303.6400  343.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  303.6400  300.3800    0.0000 C   0  0  0  0  0  1  0  0  0  0  0  0
  375.0500  259.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  111.6300  277.5500    0.0000 C   0  0  0  0  0  1  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1106  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2107  1  1  0  0  0
  3  6  1  0  0  0  0
  3108  1  0  0  0  0
  4110  1  0  0  0  0
  5111  1  1  0  0  0
  6112  1  6  0  0  0
  7 16  1  0  0  0  0
  7109  2  0  0  0  0
  7110  1  0  0  0  0
  8 21  1  0  0  0  0
  8125  1  0  0  0  0
  9 22  1  0  0  0  0
  9120  1  0  0  0  0
 10 23  1  0  0  0  0
 10120  1  0  0  0  0
 11 24  1  0  0  0  0
 11121  1  0  0  0  0
 12 25  1  0  0  0  0
 12121  1  0  0  0  0
 13 26  1  0  0  0  0
 13122  1  0  0  0  0
 14 27  1  0  0  0  0
 14122  1  0  0  0  0
 15 27  1  0  0  0  0
 15114  2  0  0  0  0
 15123  1  0  0  0  0
 16 28  1  1  0  0  0
 16123  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18113  1  1  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19115  1  6  0  0  0
 20 32  1  0  0  0  0
 20124  1  0  0  0  0
 21117  1  0  0  0  0
 22117  1  0  0  0  0
 23118  1  0  0  0  0
 24118  1  0  0  0  0
 25119  1  0  0  0  0
 26119  1  0  0  0  0
 29116  1  0  0  0  0
 29129  2  0  0  0  0
 30116  1  0  0  0  0
 31130  1  1  0  0  0
 32131  1  1  0  0  0
 33 35  1  0  0  0  0
 33125  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
 35128  1  0  0  0  0
 36 41  1  0  0  0  0
 36128  1  0  0  0  0
 37 42  1  0  0  0  0
 37127  2  0  0  0  0
 37135  1  0  0  0  0
 38 40  1  0  0  0  0
 38126  2  0  0  0  0
 38141  1  0  0  0  0
 39 54  2  0  0  0  0
 40 51  1  0  0  0  0
 41145  1  0  0  0  0
 42 60  1  0  0  0  0
 42141  1  0  0  0  0
 43 61  1  0  0  0  0
 43135  1  0  0  0  0
 43142  2  0  0  0  0
 44 52  1  0  0  0  0
 44132  2  0  0  0  0
 44145  1  0  0  0  0
 45 53  1  0  0  0  0
 45146  1  0  0  0  0
 46 55  1  0  0  0  0
 46133  2  0  0  0  0
 46146  1  0  0  0  0
 47 56  1  0  0  0  0
 47147  1  0  0  0  0
 48 57  1  0  0  0  0
 48134  2  0  0  0  0
 48147  1  0  0  0  0
 49 59  2  0  0  0  0
 49 62  1  0  0  0  0
 49136  1  0  0  0  0
 50 63  2  0  0  0  0
 50 64  1  0  0  0  0
 51 58  1  0  0  0  0
 51 67  2  0  0  0  0
 52137  1  0  0  0  0
 53137  1  0  0  0  0
 53149  2  0  0  0  0
 54 66  1  0  0  0  0
 54 67  1  0  0  0  0
 55138  1  0  0  0  0
 56138  1  0  0  0  0
 56150  2  0  0  0  0
 57143  1  0  0  0  0
 58141  1  0  0  0  0
 59143  1  0  0  0  0
 60 61  1  0  0  0  0
 62 70  1  0  0  0  0
 63 74  1  0  0  0  0
 63144  1  0  0  0  0
 64 75  2  0  0  0  0
 64139  1  0  0  0  0
 65139  1  0  0  0  0
 65140  1  0  0  0  0
 65152  2  0  0  0  0
 66140  1  0  0  0  0
 68 77  1  0  0  0  0
 68 78  2  0  0  0  0
 69 76  1  0  0  0  0
 70 78  1  0  0  0  0
 70158  1  0  0  0  0
 71148  2  0  0  0  0
 71158  1  0  0  0  0
 71159  1  0  0  0  0
 72 80  1  0  0  0  0
 72159  1  0  0  0  0
 73 79  1  0  0  0  0
 73 81  1  0  0  0  0
 74 81  1  0  0  0  0
 74 82  2  0  0  0  0
 75 82  1  0  0  0  0
 76168  1  0  0  0  0
 77 91  2  0  0  0  0
 78 89  1  0  0  0  0
 79151  1  0  0  0  0
 80 93  1  0  0  0  0
 80151  1  6  0  0  0
 83153  2  0  0  0  0
 83161  1  0  0  0  0
 83163  1  0  0  0  0
 84 94  1  0  0  0  0
 84154  2  0  0  0  0
 84163  1  0  0  0  0
 85 94  2  0  0  0  0
 85 95  1  0  0  0  0
 86 97  1  0  0  0  0
 86156  2  0  0  0  0
 86165  1  0  0  0  0
 87 76  1  6  0  0  0
 87 98  1  0  0  0  0
 87165  1  0  0  0  0
 88 99  1  0  0  0  0
 88157  2  0  0  0  0
 88166  1  0  0  0  0
 89100  2  0  0  0  0
 90 96  1  0  0  0  0
 90155  2  0  0  0  0
 90164  1  0  0  0  0
 91100  1  0  0  0  0
 91166  1  0  0  0  0
 92101  1  0  0  0  0
 92159  1  0  0  0  0
 93101  1  0  0  0  0
 94102  1  0  0  0  0
 95103  2  0  0  0  0
 95164  1  0  0  0  0
 96162  1  0  0  0  0
 97162  1  0  0  0  0
 98160  1  0  0  0  0
 98167  2  0  0  0  0
 99104  1  1  0  0  0
 99160  1  0  0  0  0
102105  2  0  0  0  0
103105  1  0  0  0  0
143169  1  0  0  0  0
153154  1  0  0  0  0
161170  1  0  0  0  0
169136  2  0  0  0  0
M  END
>  <Formula>
C107N22O40S

$$$$
