%VERSION VERSION_STAMP = V0001.000 DATE = 12/07/09 10:39:22 %FLAG TITLE %FORMAT(20a4) MOL %FLAG POINTERS %FORMAT(10I8) 300 12 139 170 316 252 700 588 0 0 1712 1 170 252 588 18 42 32 13 0 0 0 0 0 0 0 0 0 300 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 H2 H3 H4 C5 O6 O7 C8 H9 H10 C11 O12 H13 H14 C15 O16 H17 H18 C19 H37 O38 C20 N21 C22 C23 H24 H25 H26 O27 H28 H36 C29 O30 H31 H35 C32 H33 H34 C39 C40 O41 O42 O43 C44 O45 H46 H47 C48 H61 O62 C49 O50 H51 H60 C52 O53 H54 H59 C55 O56 H57 H58 C63 H64 O65 C66 H80 C81 O82 H83 H84 C85 N86 C87 O88 C89 H90 H91 H92 H93 H94 C67 C68 O69 C70 O71 C72 H73 H74 H75 H76 H77 H79 O78 C95 H96 O97 C98 H122C123 O124H125H126C99 O100H101H121C102C103O104P105O106O107C108C109N110H111H112H113H114 H115H116H117H118H120O119C127H128O129C130H141C142O143H144H145C146C147O148H149H150 H151H152O153C131N132C133C134H135H136H137O138H139H140C154H155O156C157H158C159O160 H161H162C163O164H165H166C167C168O169C170C171C172O173H174C175N176C177O178C179H180 H181H182H183C184C185O186H187C188C189O190C191O192C193H194H195H196H197H198O199H200 H201H202O203H204H205H206H207H208C209O210O211O212H213H214H215O216C217H218O219C220 H234C235O236H237H238C239N240C241C242H243H244H245O246H247H248C221C222O223C224C225 H226H227H228O229H230H231H233O232C249H250O251C252H257C258O259H260H261C262C263O264 H265H266H267H268O269C253O254H255H256C270H271O272C273H274C275O276H277H278C279C280 O281H282H283H284H285O286C287O288H289H290C291H292N293H294C295O300C296H297H298H299 %FLAG CHARGE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 5 1 6 6 1 7 8 6 1 7 8 6 1 6 5 1 9 3 1 2 2 2 4 10 6 1 7 8 6 1 2 2 1 3 4 4 5 1 7 8 11 1 6 5 1 7 8 6 1 7 8 6 1 7 8 6 1 11 5 1 6 1 7 8 6 1 9 3 4 1 2 2 2 10 6 1 1 5 3 4 1 2 2 2 6 6 6 5 1 11 5 1 6 1 7 8 6 1 7 8 6 1 1 5 12 4 4 1 1 9 10 10 6 6 2 2 6 6 6 5 1 11 5 1 6 1 7 8 6 1 1 7 8 6 6 6 5 1 9 3 1 2 2 2 4 10 6 1 11 5 1 6 1 7 8 6 1 7 8 6 1 1 5 1 1 1 7 8 1 9 3 4 1 2 2 2 10 1 1 7 8 1 1 5 3 4 1 2 2 2 6 6 7 8 6 6 5 6 6 6 2 2 3 4 4 7 8 11 6 5 1 11 5 1 6 1 7 8 6 1 9 3 1 2 2 2 4 10 6 1 1 5 3 1 2 2 2 4 6 6 6 5 1 11 5 1 6 1 7 8 6 1 1 7 8 6 6 6 5 1 7 8 6 1 11 5 1 6 1 7 8 6 1 1 7 8 6 6 6 5 1 7 8 11 1 6 9 10 3 4 1 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 5 4 3 6 2 7 10 5 4 11 6 2 4 11 6 2 4 14 6 13 14 12 8 5 3 2 1 1 2 4 9 6 2 4 8 4 3 8 4 2 1 8 11 6 2 4 13 6 11 11 6 2 4 10 6 2 4 7 5 2 3 6 2 10 16 8 15 7 2 5 12 12 8 5 4 2 1 1 2 4 10 9 10 7 4 3 2 1 1 3 2 2 4 6 2 10 16 8 12 7 2 5 11 6 2 4 10 10 11 11 5 4 8 7 6 3 2 3 2 1 1 3 2 2 4 6 2 10 17 8 14 7 2 5 11 7 5 2 3 2 2 7 10 11 8 5 3 2 1 1 2 3 6 2 10 14 8 14 7 2 5 11 6 2 4 11 11 15 16 14 15 8 2 16 13 8 5 4 2 1 1 2 13 14 8 2 11 10 10 7 4 3 2 1 1 3 2 3 1 1 2 7 1 1 2 2 1 2 1 1 4 1 2 2 4 6 2 10 16 8 15 7 2 5 12 12 8 5 3 2 1 1 2 4 10 9 10 7 4 3 2 1 1 3 2 2 4 6 2 10 16 8 14 7 2 5 11 7 5 2 3 2 2 7 7 5 2 3 6 2 10 17 8 14 7 2 5 11 7 5 2 3 2 2 7 8 5 2 3 6 3 7 3 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 2 3 5 8 12 17 23 30 38 47 57 68 4 5 6 9 13 18 24 31 39 48 58 69 7 8 9 10 14 19 25 32 40 49 59 70 11 12 13 14 15 20 26 33 41 50 60 71 16 17 18 19 20 21 27 34 42 51 61 72 22 23 24 25 26 27 28 35 43 52 62 73 29 30 31 32 33 34 35 36 44 53 63 74 37 38 39 40 41 42 43 44 45 54 64 75 46 47 48 49 50 51 52 53 54 55 65 76 56 57 58 59 60 61 62 63 64 65 66 77 67 68 69 70 71 72 73 74 75 76 77 78 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.28300000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 3.03100000E+02 3.14100000E+02 3.69600000E+02 3.30600000E+02 4.78200000E+02 4.10200000E+02 3.26400000E+02 3.42500000E+02 4.87700000E+02 2.59700000E+02 3.20600000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09200000E+00 1.50800000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.42600000E+00 9.74000000E-01 1.46000000E+00 1.34500000E+00 1.00900000E+00 1.10000000E+00 1.60200000E+00 1.48100000E+00 1.81300000E+00 1.47000000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.80000000E+01 6.93000000E+01 3.94000000E+01 4.72000000E+01 6.36000000E+01 7.62000000E+01 5.08000000E+01 6.78000000E+01 6.77000000E+01 4.64000000E+01 6.32000000E+01 3.92000000E+01 4.71000000E+01 5.10000000E+01 6.21000000E+01 6.59000000E+01 6.80000000E+01 7.17000000E+01 6.39000000E+01 4.60000000E+01 4.98000000E+01 6.79000000E+01 7.58000000E+01 4.92000000E+01 4.64000000E+01 6.38000000E+01 7.91000000E+01 7.11000000E+01 5.08000000E+01 5.13000000E+01 4.60000000E+01 7.85000000E+01 4.40000000E+01 4.06000000E+01 7.70000000E+01 5.38000000E+01 4.60000000E+01 3.99000000E+01 6.62000000E+01 4.71000000E+01 4.94000000E+01 4.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14867576E+00 1.95407147E+00 1.89106506E+00 1.91427794E+00 2.00957296E+00 2.13680752E+00 1.89926811E+00 1.89228679E+00 1.90991462E+00 1.92108473E+00 1.93085858E+00 1.91200902E+00 1.88774893E+00 1.91776860E+00 1.97937875E+00 1.95703853E+00 1.91672141E+00 1.92405179E+00 2.11795796E+00 2.03819637E+00 1.90799476E+00 2.00974750E+00 2.12982620E+00 2.06751792E+00 1.92073567E+00 1.92911325E+00 2.22232869E+00 1.97693529E+00 1.89507931E+00 1.89019239E+00 1.94761375E+00 2.05948940E+00 2.02615360E+00 1.81217614E+00 1.99386499E+00 1.91357981E+00 2.02109214E+00 1.96349625E+00 1.92649525E+00 1.91846674E+00 1.91846674E+00 1.86977203E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.70000000E+00 8.00000000E-01 8.00000000E-02 0.00000000E+00 3.83333333E-01 8.00000000E-01 3.83000000E-01 1.40000000E+00 1.17500000E+00 1.44000000E-01 2.50000000E-01 1.55555556E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.66666667E-01 1.00000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 5.30000000E-01 1.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E+00 2.00000000E+00 8.00000000E-01 2.22222222E-02 3.00000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 9.24822270E+05 8.61541883E+04 8.19971662E+05 6.47841731E+05 5.44261042E+04 5.74393458E+05 3.79876399E+05 6.28541240E+05 5.33379252E+04 5.57281136E+05 3.70622491E+05 3.61397723E+05 6.78771368E+04 4.98586848E+03 6.01816484E+04 3.69471530E+04 3.63097246E+04 3.25969625E+03 7.91544157E+05 6.82786631E+04 7.01803794E+05 4.71003287E+05 4.58874091E+05 4.66922514E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.95480466E+05 8.96776989E+04 8.82619071E+05 6.06829342E+05 5.89818288E+05 6.20665997E+04 7.44975864E+05 0.00000000E+00 9.44293233E+05 2.56678134E+03 1.07193646E+02 2.27577561E+03 1.02595236E+03 1.03954408E+03 5.94667300E+01 1.40467023E+03 0.00000000E+00 2.12601181E+03 1.39982777E-01 4.68930885E+04 3.25969625E+03 4.15766412E+04 2.47595516E+04 2.44050579E+04 2.09814978E+03 3.15360051E+04 0.00000000E+00 4.24594555E+04 3.20009193E+01 1.32801250E+03 2.54188684E+06 2.54238516E+05 2.25370349E+06 1.64263766E+06 1.58759528E+06 1.81087383E+05 1.98683736E+06 0.00000000E+00 2.45746558E+06 8.41065839E+03 1.27716552E+05 6.02589390E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 5.99015525E+02 1.12529845E+02 5.31102864E+02 6.26720080E+02 1.11805549E+02 5.55666448E+02 5.64885984E+02 5.85549272E+02 1.04986921E+02 5.19163331E+02 5.29252520E+02 4.95732238E+02 1.06076943E+02 1.76949863E+01 9.40505980E+01 9.21192136E+01 8.66220817E+01 1.43076527E+01 6.93079947E+02 1.25287818E+02 6.14502845E+02 6.29300710E+02 5.89183300E+02 1.03606917E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.36907417E+02 1.36131731E+02 6.53361429E+02 6.77220874E+02 6.33305958E+02 1.13252061E+02 7.50714425E+02 0.00000000E+00 8.01323529E+02 2.06278363E+01 2.59456373E+00 1.82891803E+01 1.53505284E+01 1.46567808E+01 1.93248820E+00 1.79702257E+01 0.00000000E+00 2.09604198E+01 9.37598976E-02 8.81685417E+01 1.43076527E+01 7.81725398E+01 7.54103785E+01 7.10161395E+01 1.14788417E+01 8.51470647E+01 0.00000000E+00 9.36708259E+01 1.41762397E+00 9.13231543E+00 1.22636552E+03 2.38716853E+02 1.08732781E+03 1.16041466E+03 1.08210555E+03 2.01468199E+02 1.27682121E+03 0.00000000E+00 1.34630496E+03 4.34187588E+01 1.69194406E+02 2.19561270E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 1 21 24 6 21 27 6 30 39 6 33 36 9 42 51 6 45 48 9 54 57 6 63 90 6 66 87 12 72 75 1 72 78 1 72 81 1 93 102 6 96 99 9 105 108 1 105 111 1 129 138 13 132 135 9 141 144 6 150 159 6 153 156 9 162 171 6 165 168 9 174 183 6 177 180 9 186 189 13 195 198 6 201 210 6 204 207 9 213 240 6 216 237 12 225 228 1 225 231 1 225 234 1 243 276 6 246 270 6 246 273 6 258 261 1 258 264 1 258 267 1 282 285 13 291 294 6 297 306 6 300 303 9 309 318 6 312 315 9 321 372 6 324 366 6 324 369 6 339 360 1 339 363 1 342 354 6 342 357 6 345 348 18 345 351 18 378 381 13 387 390 6 393 402 6 396 399 9 405 423 6 408 417 6 408 420 6 411 414 9 429 456 6 432 453 12 438 441 1 438 444 1 438 447 1 459 462 13 468 471 6 474 483 6 477 480 9 486 495 6 489 492 9 498 642 6 501 639 13 510 618 1 510 621 1 513 615 6 516 519 9 522 612 6 525 546 12 534 537 1 534 540 1 534 543 1 549 609 6 552 603 6 555 558 9 561 600 6 564 588 6 564 591 6 576 579 1 576 582 1 576 585 1 594 597 9 633 636 9 648 651 13 657 660 6 663 672 6 666 669 9 675 702 6 678 699 12 684 687 1 684 690 1 684 693 1 705 738 6 708 732 6 708 735 6 717 720 1 717 723 1 717 726 1 744 747 13 753 756 6 759 768 6 762 765 9 771 789 6 774 783 6 774 786 6 777 780 9 795 804 6 798 801 9 807 810 13 816 819 6 822 831 6 825 828 9 834 852 6 837 846 6 837 849 6 840 843 9 858 867 13 861 864 9 870 873 6 876 879 12 888 891 1 888 894 1 888 897 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 2 12 15 3 12 18 4 18 21 5 21 30 7 30 33 8 30 42 7 42 45 8 42 54 7 54 60 5 54 63 7 60 114 5 63 66 10 63 93 7 66 69 11 69 72 2 69 84 3 93 96 8 93 105 7 105 114 7 114 117 2 114 126 5 117 120 3 117 123 3 126 129 5 129 132 8 129 141 7 141 147 5 141 150 7 147 186 5 150 153 8 150 162 7 162 165 8 162 174 7 174 177 8 174 186 7 186 192 5 192 195 5 195 201 7 195 243 7 201 204 8 201 213 7 213 216 10 213 282 7 216 219 11 219 222 3 219 225 2 243 246 7 243 279 5 246 249 5 249 252 4 252 255 3 252 258 2 279 282 5 282 288 5 288 291 5 291 297 7 291 309 7 297 300 8 297 378 7 309 312 8 309 321 7 321 324 7 321 375 5 324 327 5 327 330 14 330 333 15 330 336 15 330 339 16 339 342 7 342 345 17 375 378 5 378 384 5 384 387 5 387 393 7 387 429 7 393 396 8 393 405 7 405 408 7 405 426 5 408 411 8 426 459 5 429 432 10 429 459 7 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10 816 870 873 10 819 816 822 10 819 816 870 10 822 825 828 13 822 834 852 10 825 822 831 14 831 822 834 10 834 837 846 10 834 837 849 10 837 834 852 10 837 840 843 13 840 837 846 14 840 837 849 14 846 837 849 12 852 834 855 7 855 858 867 29 858 861 864 13 858 870 873 10 861 858 867 30 867 858 870 31 870 876 879 20 873 870 876 21 879 876 882 24 882 888 891 4 882 888 894 4 882 888 897 4 891 888 894 3 891 888 897 3 894 888 897 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 0 12 18 2 12 18 21 5 15 12 18 6 18 21 30 8 21 30 33 9 21 30 42 11 30 42 45 9 30 42 54 11 33 30 42 9 42 54 60 8 42 54 63 11 45 42 54 9 54 60 114 15 54 63 66 16 54 63 93 11 60 54 63 8 60 114 105 8 60 114 117 17 60 114 126 18 63 66 69 19 63 93 96 9 63 93 105 11 66 63 93 16 66 69 72 22 66 69 84 23 72 69 84 1 93 105 114 11 96 93 105 9 105 114 117 26 105 114 126 8 114 117 120 1 114 117 123 1 114 126 129 15 117 114 126 17 120 117 123 27 126 129 132 28 126 129 141 8 129 141 147 8 129 141 150 11 132 129 141 9 141 147 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hn hn h1 h1 hc hc h1 h1 h1 os c3 h2 os c3 h1 c3 oh ho h1 c3 c3 oh ho h1 h1 h1 os c3 n c c3 hc hc hc o hn h1 c3 h2 os c3 h1 c3 oh ho h1 c3 oh ho h1 c3 c3 os c3 c3 c3 oh ho c3 n c o c3 hc hc hc hn c3 c3 oh ho c3 c3 os c o c3 hc hc hc h1 h1 oh ho h1 h1 os h1 h1 h1 hc hc c o o oh ho h2 h1 os c3 h2 os c3 h1 c3 oh ho h1 c3 n c c3 hc hc hc o hn h1 c3 c3 os c c3 hc hc hc o h1 h1 h1 os c3 h2 os c3 h1 c3 oh ho h1 c3 c3 oh ho h1 h1 h1 os c3 oh ho h1 c3 h2 os c3 h1 c3 oh ho h1 c3 c3 oh ho h1 h1 h1 os c3 oh ho h2 c3 h1 n hn c o c3 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E E M E M M E E M S E E M S E E M E M 3 B B 3 E E E E E E 3 S E E B E E M B E E M M S E E M E M 3 S E E 3 S E E B S E E M E M M E M S E E M B B E 3 E E E E E 3 3 S B E 3 E E E E E E E M E M M E M S E E 3 S E E 3 3 S 3 E E 3 3 B E E E E E E E E E E M E M M E 3 S E E 3 3 S E E E E E M B B 3 E E E E E E M E M M E 3 S E E 3 S E E 3 3 S 3 3 3 S E 3 B B E 3 E E E E B 3 S E 3 3 S B E 3 E E E E E S E E E E E E E E E B E E S E E E E M E M M E M S E E M B B 3 E E E E E E 3 3 S B 3 E E E E E E E E M E M M E 3 S E E 3 3 S E E E E E M S E E M E M M E 3 S E E 3 3 S E E E E S B S E E M E M E M E M E E E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 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