!!index array str "MOL" !entry.MOL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "FE" "FE" 0 1 131075 1 26 0.629616 "C1" "CD" 0 1 131075 2 6 -0.174137 "C2" "CD" 0 1 131075 3 6 -0.105978 "C3" "CD" 0 1 131075 4 6 -0.107882 "C4" "CD" 0 1 131075 5 6 -0.133819 "N1" "NB" 0 1 131075 6 7 -0.254469 "C5" "CC" 0 1 131075 7 6 0.022774 "C6" "C*" 0 1 131075 8 6 -0.071806 "C7" "C*" 0 1 131075 9 6 0.036962 "C8" "CC" 0 1 131075 10 6 -0.010010 "C9" "CT" 0 1 131075 11 6 -0.172921 "C10" "CT" 0 1 131075 12 6 -0.022286 "C11" "CT" 0 1 131075 13 6 0.004980 "C12" "C" 0 1 131075 14 6 0.770638 "O1" "O" 0 1 131075 15 8 -0.681206 "O2" "OH" 0 1 131075 16 8 -0.613223 "N2" "NB" 0 1 131075 17 7 -0.244600 "C13" "CC" 0 1 131075 18 6 -0.034450 "C14" "C*" 0 1 131075 19 6 0.048771 "C15" "C*" 0 1 131075 20 6 0.026136 "C16" "CC" 0 1 131075 21 6 0.022844 "C17" "CT" 0 1 131075 22 6 -0.082234 "C18" "CD" 0 1 131075 23 6 -0.204835 "C19" "CM" 0 1 131075 24 6 -0.373135 "N3" "NB" 0 1 131075 25 7 -0.282166 "C20" "CC" 0 1 131075 26 6 0.014627 "C21" "C*" 0 1 131075 27 6 0.034282 "C22" "C*" 0 1 131075 28 6 0.046559 "C23" "CC" 0 1 131075 29 6 0.017649 "C24" "CT" 0 1 131075 30 6 -0.107994 "C25" "CD" 0 1 131075 31 6 -0.213468 "C26" "CM" 0 1 131075 32 6 -0.348009 "N4" "NB" 0 1 131075 33 7 -0.211755 "C27" "CC" 0 1 131075 34 6 -0.019082 "C28" "C*" 0 1 131075 35 6 0.047823 "C29" "C*" 0 1 131075 36 6 -0.094201 "C30" "CC" 0 1 131075 37 6 0.014677 "C31" "CT" 0 1 131075 38 6 -0.118096 "C32" "CT" 0 1 131075 39 6 -0.038535 "C33" "CT" 0 1 131075 40 6 0.062511 "C34" "C" 0 1 131075 41 6 0.666962 "O3" "O" 0 1 131075 42 8 -0.632358 "O4" "OH" 0 1 131075 43 8 -0.587991 "H1" "HA" 0 1 131075 44 1 0.189858 "H2" "HA" 0 1 131075 45 1 0.161601 "H3" "HA" 0 1 131075 46 1 0.118566 "H4" "HA" 0 1 131075 47 1 0.145370 "H5" "HC" 0 1 131075 48 1 0.069379 "H6" "HC" 0 1 131075 49 1 0.069379 "H7" "HC" 0 1 131075 50 1 0.069379 "H8" "HC" 0 1 131075 51 1 0.036610 "H9" "HC" 0 1 131075 52 1 0.036610 "H10" "HC" 0 1 131075 53 1 0.018690 "H11" "HC" 0 1 131075 54 1 0.018690 "H12" "HO" 0 1 131075 55 1 0.469918 "H13" "HC" 0 1 131075 56 1 0.041116 "H14" "HC" 0 1 131075 57 1 0.041116 "H15" "HC" 0 1 131075 58 1 0.041116 "H16" "HA" 0 1 131075 59 1 0.179543 "H17" "HA" 0 1 131075 60 1 0.176808 "H18" "HA" 0 1 131075 61 1 0.176808 "H19" "HC" 0 1 131075 62 1 0.050547 "H20" "HC" 0 1 131075 63 1 0.050547 "H21" "HC" 0 1 131075 64 1 0.050547 "H22" "HA" 0 1 131075 65 1 0.173118 "H23" "HA" 0 1 131075 66 1 0.174068 "H24" "HA" 0 1 131075 67 1 0.174068 "H25" "HC" 0 1 131075 68 1 0.055345 "H26" "HC" 0 1 131075 69 1 0.055345 "H27" "HC" 0 1 131075 70 1 0.055345 "H28" "HC" 0 1 131075 71 1 0.039907 "H29" "HC" 0 1 131075 72 1 0.039907 "H30" "HC" 0 1 131075 73 1 0.016614 "H31" "HC" 0 1 131075 74 1 0.016614 "H32" "HO" 0 1 131075 75 1 0.460307 !entry.MOL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "FE" "FE" 0 -1 0.0 "C1" "CD" 0 -1 0.0 "C2" "CD" 0 -1 0.0 "C3" "CD" 0 -1 0.0 "C4" "CD" 0 -1 0.0 "N1" "NB" 0 -1 0.0 "C5" "CC" 0 -1 0.0 "C6" "C*" 0 -1 0.0 "C7" "C*" 0 -1 0.0 "C8" "CC" 0 -1 0.0 "C9" "CT" 0 -1 0.0 "C10" "CT" 0 -1 0.0 "C11" "CT" 0 -1 0.0 "C12" "C" 0 -1 0.0 "O1" "O" 0 -1 0.0 "O2" "OH" 0 -1 0.0 "N2" "NB" 0 -1 0.0 "C13" "CC" 0 -1 0.0 "C14" "C*" 0 -1 0.0 "C15" "C*" 0 -1 0.0 "C16" "CC" 0 -1 0.0 "C17" "CT" 0 -1 0.0 "C18" "CD" 0 -1 0.0 "C19" "CM" 0 -1 0.0 "N3" "NB" 0 -1 0.0 "C20" "CC" 0 -1 0.0 "C21" "C*" 0 -1 0.0 "C22" "C*" 0 -1 0.0 "C23" "CC" 0 -1 0.0 "C24" "CT" 0 -1 0.0 "C25" "CD" 0 -1 0.0 "C26" "CM" 0 -1 0.0 "N4" "NB" 0 -1 0.0 "C27" "CC" 0 -1 0.0 "C28" "C*" 0 -1 0.0 "C29" "C*" 0 -1 0.0 "C30" "CC" 0 -1 0.0 "C31" "CT" 0 -1 0.0 "C32" "CT" 0 -1 0.0 "C33" "CT" 0 -1 0.0 "C34" "C" 0 -1 0.0 "O3" "O" 0 -1 0.0 "O4" "OH" 0 -1 0.0 "H1" "HA" 0 -1 0.0 "H2" "HA" 0 -1 0.0 "H3" "HA" 0 -1 0.0 "H4" "HA" 0 -1 0.0 "H5" "HC" 0 -1 0.0 "H6" "HC" 0 -1 0.0 "H7" "HC" 0 -1 0.0 "H8" "HC" 0 -1 0.0 "H9" "HC" 0 -1 0.0 "H10" "HC" 0 -1 0.0 "H11" "HC" 0 -1 0.0 "H12" "HO" 0 -1 0.0 "H13" "HC" 0 -1 0.0 "H14" "HC" 0 -1 0.0 "H15" "HC" 0 -1 0.0 "H16" "HA" 0 -1 0.0 "H17" "HA" 0 -1 0.0 "H18" "HA" 0 -1 0.0 "H19" "HC" 0 -1 0.0 "H20" "HC" 0 -1 0.0 "H21" "HC" 0 -1 0.0 "H22" "HA" 0 -1 0.0 "H23" "HA" 0 -1 0.0 "H24" "HA" 0 -1 0.0 "H25" "HC" 0 -1 0.0 "H26" "HC" 0 -1 0.0 "H27" "HC" 0 -1 0.0 "H28" "HC" 0 -1 0.0 "H29" "HC" 0 -1 0.0 "H30" "HC" 0 -1 0.0 "H31" "HC" 0 -1 0.0 "H32" "HO" 0 -1 0.0 !entry.MOL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MOL.unit.childsequence single int 2 !entry.MOL.unit.connect array int 0 0 !entry.MOL.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 "R" 1 "A" 46 "R" 1 "A" 47 "R" 1 "A" 48 "R" 1 "A" 49 "R" 1 "A" 50 "R" 1 "A" 51 "R" 1 "A" 52 "R" 1 "A" 53 "R" 1 "A" 54 "R" 1 "A" 55 "R" 1 "A" 56 "R" 1 "A" 57 "R" 1 "A" 58 "R" 1 "A" 59 "R" 1 "A" 60 "R" 1 "A" 61 "R" 1 "A" 62 "R" 1 "A" 63 "R" 1 "A" 64 "R" 1 "A" 65 "R" 1 "A" 66 "R" 1 "A" 67 "R" 1 "A" 68 "R" 1 "A" 69 "R" 1 "A" 70 "R" 1 "A" 71 "R" 1 "A" 72 "R" 1 "A" 73 "R" 1 "A" 74 "R" 1 "A" 75 !entry.MOL.unit.name single str "" !entry.MOL.unit.positions table dbl x dbl y dbl z 1.160000 -0.156000 -0.715000 -2.280000 0.080000 -0.427000 0.911000 -3.522000 0.304000 4.504000 -0.289000 -0.252000 1.359000 3.336000 -0.492000 -0.353000 -1.446000 -0.132000 -1.708000 -1.153000 -0.157000 -2.446000 -2.360000 0.145000 -1.574000 -3.345000 0.334000 -0.239000 -2.780000 0.171000 -1.836000 -4.824000 0.697000 -3.983000 -2.375000 0.183000 -4.774000 -3.074000 -0.903000 -6.277000 -3.004000 -0.747000 -6.982000 -3.211000 -1.769000 -6.757000 -2.731000 0.373000 2.436000 -1.593000 -0.069000 2.140000 -2.920000 0.221000 3.383000 -3.630000 0.411000 4.392000 -2.744000 0.271000 3.802000 -1.471000 -0.048000 3.438000 -5.150000 0.704000 5.914000 -2.941000 0.307000 6.550000 -3.812000 1.056000 2.638000 1.247000 -0.385000 3.987000 0.978000 -0.266000 4.727000 2.232000 -0.174000 3.841000 3.235000 -0.192000 2.520000 2.625000 -0.365000 6.260000 2.317000 -0.031000 4.092000 4.746000 -0.129000 4.895000 5.335000 0.739000 -0.170000 1.381000 -0.507000 0.110000 2.729000 -0.462000 -1.125000 3.481000 -0.415000 -2.118000 2.588000 -0.432000 -1.554000 1.274000 -0.444000 -1.183000 5.022000 -0.384000 -3.641000 2.851000 -0.316000 -4.135000 2.971000 1.140000 -5.574000 3.378000 1.305000 -6.321000 2.609000 1.959000 -5.912000 4.470000 0.766000 -3.262000 0.089000 -0.616000 0.855000 -4.507000 0.462000 5.491000 -0.315000 -0.410000 1.431000 4.327000 -0.609000 -1.445000 -5.415000 -0.009000 -2.821000 -4.984000 0.755000 -1.412000 -5.031000 1.578000 -4.327000 -1.436000 0.157000 -4.293000 -2.820000 1.024000 -4.499000 -4.035000 -0.951000 -4.595000 -2.634000 -1.782000 -7.755000 -2.722000 0.315000 2.944000 -5.344000 1.552000 4.391000 -5.436000 0.801000 3.015000 -5.650000 -0.051000 6.504000 -2.379000 -0.274000 6.037000 -4.415000 1.667000 7.547000 -3.873000 1.015000 6.543000 1.849000 0.805000 6.538000 3.275000 0.013000 6.693000 1.880000 -0.820000 3.632000 5.357000 -0.774000 5.388000 4.787000 1.414000 5.009000 6.328000 0.720000 -0.703000 5.358000 0.427000 -2.137000 5.320000 -0.352000 -0.746000 5.389000 -1.206000 -4.143000 2.097000 -0.741000 -3.869000 3.706000 -0.781000 -3.578000 3.646000 1.626000 -4.054000 2.084000 1.594000 -6.883000 4.641000 0.937000 !entry.MOL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MOL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MOL" 1 76 1 "?" 0 !entry.MOL.unit.residuesPdbSequenceNumber array int 1 !entry.MOL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MOL.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0