; Stick colour 2(0.700000, 0.700000, 0.700000) ; Model BS ; Definitions C = 70.235379, 28.094152(0.500000, 0.500000, 0.500000) H = 42.141228, 16.856492(1.000000, 1.000000, 1.000000) N = 70.235379, 28.094152(0.000000, 0.000000, 1.000000) O = 65.553021, 27.157680(1.000000, 0.000000, 0.000000) ; Instances C21 : -42.840099 36.977220 2.630495 C22 : 21.963467 46.764320 -13.835993 C31 : 68.059768 3.067818 -5.562236 C41 : 53.080936 -54.184981 19.678502 C51 : -6.837036 -67.919111 38.049114 C61 : -53.135199 -23.912186 30.569445 N2 : 41.201743 106.523358 -40.499919 N4 : 101.706071 -100.666960 29.201045 N6 : -115.008167 -41.047474 51.406422 O1 : -86.013475 75.183271 -7.685313 O2 : 5.436282 151.162276 -39.652247 O29 : 93.494386 110.418111 -63.031302 O4 : 155.275157 -86.936466 14.964541 O49 : 86.663684 -151.162276 50.472307 O6 : -125.884779 -95.893922 63.031302 O69 : -155.275157 -1.714640 59.190581 H3 : 105.812235 12.820159 -14.202259 H51 : -18.309996 -104.591204 55.394273 ; Bonds C21, C22 C21, C61 C21, O1 C22, C31 C22, N2 C31, C41 C31, H3 C41, C51 C41, N4 C51, C61 C51, H51 C61, N6 N2, O2 N2, O29 N4, O4 N4, O49 N6, O6 N6, O69