; 43A1-S3 version 02 bonding & nonbonding parameters ;References: ;[1]. Sagar A. Pandit, See-Wing Chiu, Eric Jakobsson, Ananth Grama, and H. L. Scott. Cholesterol Packing around Lipids with Saturated and Unsaturated Chains: A Simulation Study. Langmuir, 24: 6858-6865 (2008). ;[2]. Sagar A. Pandit, See-Wing Chiu, Eric Jakobsson, Ananth Grama, and H. L. Scott Cholesterol Surrogates: A Comparison of Cholesterol and 16:0 Ceramide in POPC Bilayers. Biophys. J. 2007 92: 920-927. ;[3]. Sagar A. Pandit, S. Vasudevan, S. W. Chiu, R. Jay Mashl, Eric Jakobsson, and H. L. Scott. Sphingomyelin-Cholesterol Domains in Phospholipid Membranes: Atomistic Simulation. Biophys. J. 2004 87: 1092-1100. ;[4]. S. W. Chiu, S. Vasudevan, Eric Jakobsson, R. Jay Mashl, and H. Larry Scott. Structure of Sphingomyelin Bilayers: A Simulation Study. Biophys. J. 2003 85: 3624-3636. ; Note : ; The 43A1 VDW parameters for the following atom types are replaced with ; 45A3 VDW parameters. ; CH1 13.01900 ; aliphatic or sugar CH-group (45A3) ; CH2 14.02700 ; aliphatic or sugar CH2-group (45A3) ; CH3 15.03500 ; aliphatic CH3-group (45A3) [ atomtypes ] ;name mass charge ptype C6 C12 O 0.000 0.000 A 0.2261953E-02 0.7414932E-06 OM 0.000 0.000 A 0.2261953E-02 0.7414932E-06 OA 0.000 0.000 A 0.2261953E-02 0.1505529E-05 OW 0.000 0.000 A 0.2617346E-02 0.2634129E-05 N 0.000 0.000 A 0.2436409E-02 0.1692601E-05 NT 0.000 0.000 A 0.2436409E-02 0.1692601E-05 NL 0.000 0.000 A 0.2436409E-02 0.1692601E-05 NR 0.000 0.000 A 0.2436409E-02 0.3389281E-05 NZ 0.000 0.000 A 0.2436409E-02 0.1692601E-05 NE 0.000 0.000 A 0.2436409E-02 0.1692601E-05 C 0.000 0.000 A 0.2340624E-02 0.3374569E-05 CH1 0.000 0.000 A 0.6068410E-02 0.9702250E-04 CH2 0.000 0.000 A 0.7468416E-02 0.3396559E-04 CH3 0.000 0.000 A 0.9613802E-02 0.2664625E-04 CH4 0.000 0.000 A 0.1317904E-01 0.3436304E-04 CR1 0.000 0.000 A 0.5513062E-02 0.1511654E-04 HC 0.000 0.000 A 0.8464001E-04 0.1512900E-07 H 0.000 0.000 A 0.0000000E+00 0.0000000E+00 DUM 0.000 0.000 A 0.0000000E+00 0.0000000E+00 S 0.000 0.000 A 0.9984006E-02 0.1307546E-04 CU1+ 0.000 0.000 A 0.4182025E-03 0.5125128E-08 CU2+ 0.000 0.000 A 0.4182025E-03 0.5125128E-08 FE 0.000 0.000 A 0.0000000E+00 0.0000000E+00 ZN2+ 0.000 0.000 A 0.4182025E-03 0.9440066E-08 MG2+ 0.000 0.000 A 0.6528640E-04 0.3408224E-08 CA2+ 0.000 0.000 A 0.1004890E-02 0.4980125E-06 P 0.000 0.000 A 0.1473796E-01 0.2219352E-04 AR 0.000 0.000 A 0.6264722E-02 0.9847044E-05 F 0.000 0.000 A 0.1177862E-02 0.7607329E-06 CL 0.000 0.000 A 0.8764705E-02 0.1529592E-04 BR 0.000 0.000 A 0.1179236E-02 0.6548047E-04 CMET 0.000 0.000 A 0.8875524E-02 0.2085292E-04 OWT3 0.000 0.000 A 0.2490010E-02 0.2435160E-05 NA+ 0.000 0.000 A 0.7206311E-04 0.2102500E-07 CL- 0.000 0.000 A 0.1380625E-01 0.1069156E-03 CCHL 0.000 0.000 A 0.2630869E-02 0.4064256E-05 CLCHL 0.000 0.000 A 0.8306682E-02 0.1376484E-04 HCHL 0.000 0.000 A 0.3769960E-04 0.4299950E-08 SDMSO 0.000 0.000 A 0.1056167E-01 0.2149806E-04 CDMSO 0.000 0.000 A 0.9051429E-02 0.2175756E-04 ODMSO 0.000 0.000 A 0.2270713E-02 0.7514462E-06 CCL4 0.000 0.000 A 0.2630869E-02 0.7599946E-05 CLCL4 0.000 0.000 A 0.7604014E-02 0.1276776E-04 CH2r 0.000 0.000 A 0.7332497E-02 0.2805821E-04 CH0 0.000 0.000 A 0.2397082E-02 0.2053489E-03 MNH3 0.000 0.000 A 0.0000000E+00 0.0000000E+00 MW 0.000 0.000 A 0.0000000E+00 0.0000000E+00 CH0* 0.000 0.000 A 0.2550250E-02 0.2030625E-03 CH1* 0.000 0.000 A 0.3321563E-02 0.3308320E-04 CH2* 0.000 0.000 A 0.7413727E-02 0.3404256E-04 CH3* 0.000 0.000 A 0.9121396E-02 0.2536583E-04 C* 0.000 0.000 A 0.3089025E-02 0.1495369E-04 CO* 0.000 0.000 A 0.3089025E-02 0.2690497E-04 C*H1 0.000 0.000 A 0.6787123E-02 0.2416706E-04 C*H2 0.000 0.000 A 0.9923148E-02 0.2964802E-04 CH1R5 0.000 0.000 A 0.3095253E-02 0.3662429E-04 CH2R5 0.000 0.000 A 0.8356154E-02 0.3201975E-04 CHR55 0.000 0.000 A 0.3798626E-02 0.2353996E-04 CHR56 0.000 0.000 A 0.3321563E-02 0.4162572E-04 CH1R6 0.000 0.000 A 0.3095253E-02 0.3723197E-04 CH2R6 0.000 0.000 A 0.6987957E-02 0.2614788E-04 C*HR6 0.000 0.000 A 0.6784323E-02 0.2028692E-04 O* 0.000 0.000 A 0.2261953E-02 0.1265625E-05 OM* 0.000 0.000 A 0.2261953E-02 0.1265625E-05 K+ 0.000 0.000 A 0.1438154E-02 0.1197492E-05 [ nonbond_params ] ; i j func C6 C12 O O 1 0.2261953E-02 0.7414932E-06 O OM 1 0.2261953E-02 0.7414932E-06 O OA 1 0.2261953E-02 0.1380375E-05 O OW 1 0.2433170E-02 0.1825875E-05 O N 1 0.2347562E-02 0.2185875E-05 O NT 1 0.2347562E-02 0.2531250E-05 O NL 1 0.2347562E-02 0.3451500E-05 O NR 1 0.2347562E-02 0.2071125E-05 O NZ 1 0.2347562E-02 0.2416500E-05 O NE 1 0.2347562E-02 0.2232000E-05 O C 1 0.2300953E-02 0.1581841E-05 O CH1 1 0.3704924E-02 0.8481835E-05 O CH2 1 0.4110135E-02 0.5018491E-05 O CH3 1 0.4663258E-02 0.4444998E-05 O CH4 1 0.5459888E-02 0.5047768E-05 O CR1 1 0.3531330E-02 0.3347957E-05 O HC 1 0.4375520E-03 0.1059153E-06 O H 1 0.0000000E+00 0.0000000E+00 O DUM 1 0.0000000E+00 0.0000000E+00 O S 1 0.4752195E-02 0.3113738E-05 O CU1+ 1 0.9726020E-03 0.2531250E-06 O CU2+ 1 0.9726020E-03 0.4602375E-06 O FE 1 0.0000000E+00 0.0000000E+00 O ZN2+ 1 0.9726020E-03 0.1093050E-06 O MG2+ 1 0.3842848E-03 0.6567750E-07 O CA2+ 1 0.1507652E-02 0.7939125E-06 O P 1 0.5773784E-02 0.5299874E-05 O AR 1 0.3764374E-02 0.2702132E-05 O F 1 0.1632259E-02 0.7510514E-06 O CL 1 0.4452567E-02 0.3367762E-05 O BR 1 0.1633210E-02 0.6968021E-05 O CMET 1 0.4480627E-02 0.3932213E-05 O OWT3 1 0.2373244E-02 0.1755562E-05 O NA+ 1 0.4037368E-03 0.1631250E-06 O CL- 1 0.5588300E-02 0.8903773E-05 O CCHL 1 0.2439447E-02 0.1735978E-05 O CLCHL 1 0.4334666E-02 0.3194767E-05 O HCHL 1 0.2920184E-03 0.5646577E-07 O SDMSO 1 0.4887741E-02 0.3992576E-05 O CDMSO 1 0.4524811E-02 0.4016601E-05 O ODMSO 1 0.2266329E-02 0.7464531E-06 O CCL4 1 0.2439447E-02 0.2373881E-05 O CLCL4 1 0.4147280E-02 0.3076882E-05 O CH2r 1 0.4072563E-02 0.4561246E-05 O CH0 1 0.2328538E-02 0.1233956E-04 O MNH3 1 0.0000000E+00 0.0000000E+00 O MW 1 0.0000000E+00 0.0000000E+00 O CH0* 1 0.2401780E-02 0.1227068E-04 O CH1* 1 0.2741026E-02 0.4952875E-05 O CH2* 1 0.4095058E-02 0.5024174E-05 O CH3* 1 0.4542265E-02 0.4336887E-05 O C* 1 0.2643337E-02 0.3329874E-05 O CO* 1 0.2643337E-02 0.4466526E-05 O C*H1 1 0.3918183E-02 0.4233168E-05 O C*H2 1 0.4737689E-02 0.4688689E-05 O CH1R5 1 0.2646001E-02 0.5211205E-05 O CH2R5 1 0.4347554E-02 0.4872620E-05 O CHR55 1 0.2931265E-02 0.4177885E-05 O CHR56 1 0.2741026E-02 0.5555645E-05 O CH1R6 1 0.2646001E-02 0.5254260E-05 O CH2R6 1 0.3975731E-02 0.4403235E-05 O C*HR6 1 0.3917375E-02 0.3878481E-05 O O* 1 0.2261953E-02 0.9687375E-06 O OM* 1 0.2261953E-02 0.9687375E-06 O K+ 1 0.1803618E-02 0.1231087E-05 OM OM 1 0.2261953E-02 0.7414932E-06 OM OA 1 0.2261953E-02 0.2258907E-05 OM OW 1 0.2433170E-02 0.2987943E-05 OM N 1 0.2347562E-02 0.3577063E-05 OM NT 1 0.2347562E-02 0.4142250E-05 OM NL 1 0.2347562E-02 0.9412624E-05 OM NR 1 0.2347562E-02 0.3389281E-05 OM NZ 1 0.2347562E-02 0.6590064E-05 OM NE 1 0.2347562E-02 0.6086912E-05 OM C 1 0.2300953E-02 0.1581841E-05 OM CH1 1 0.3704924E-02 0.8481835E-05 OM CH2 1 0.4110135E-02 0.5018491E-05 OM CH3 1 0.4663258E-02 0.4444998E-05 OM CH4 1 0.5459888E-02 0.5047768E-05 OM CR1 1 0.3531330E-02 0.3347957E-05 OM HC 1 0.4375520E-03 0.1059153E-06 OM H 1 0.0000000E+00 0.0000000E+00 OM DUM 1 0.0000000E+00 0.0000000E+00 OM S 1 0.4752195E-02 0.3113738E-05 OM CU1+ 1 0.9726020E-03 0.6903000E-06 OM CU2+ 1 0.9726020E-03 0.1255119E-05 OM FE 1 0.0000000E+00 0.0000000E+00 OM ZN2+ 1 0.9726020E-03 0.2980869E-06 OM MG2+ 1 0.3842848E-03 0.1791098E-06 OM CA2+ 1 0.1507652E-02 0.2165088E-05 OM P 1 0.5773784E-02 0.1445335E-04 OM AR 1 0.3764374E-02 0.2702132E-05 OM F 1 0.1632259E-02 0.7510514E-06 OM CL 1 0.4452567E-02 0.3367762E-05 OM BR 1 0.1633210E-02 0.6968021E-05 OM CMET 1 0.4480627E-02 0.3932213E-05 OM OWT3 1 0.2373244E-02 0.2872880E-05 OM NA+ 1 0.4037368E-03 0.4448600E-06 OM CL- 1 0.5588300E-02 0.8903773E-05 OM CCHL 1 0.2439447E-02 0.1735978E-05 OM CLCHL 1 0.4334666E-02 0.3194767E-05 OM HCHL 1 0.2920184E-03 0.5646577E-07 OM SDMSO 1 0.4887741E-02 0.3992576E-05 OM CDMSO 1 0.4524811E-02 0.4016601E-05 OM ODMSO 1 0.2266329E-02 0.7464531E-06 OM CCL4 1 0.2439447E-02 0.2373881E-05 OM CLCL4 1 0.4147280E-02 0.3076882E-05 OM CH2r 1 0.4072563E-02 0.4561246E-05 OM CH0 1 0.2328538E-02 0.1233956E-04 OM MNH3 1 0.0000000E+00 0.0000000E+00 OM MW 1 0.0000000E+00 0.0000000E+00 OM CH0* 1 0.2401780E-02 0.1227068E-04 OM CH1* 1 0.2741026E-02 0.4952875E-05 OM CH2* 1 0.4095058E-02 0.5024174E-05 OM CH3* 1 0.4542265E-02 0.4336887E-05 OM C* 1 0.2643337E-02 0.3329874E-05 OM CO* 1 0.2643337E-02 0.4466526E-05 OM C*H1 1 0.3918183E-02 0.4233168E-05 OM C*H2 1 0.4737689E-02 0.4688689E-05 OM CH1R5 1 0.2646001E-02 0.5211205E-05 OM CH2R5 1 0.4347554E-02 0.4872620E-05 OM CHR55 1 0.2931265E-02 0.4177885E-05 OM CHR56 1 0.2741026E-02 0.5555645E-05 OM CH1R6 1 0.2646001E-02 0.5254260E-05 OM CH2R6 1 0.3975731E-02 0.4403235E-05 OM C*HR6 1 0.3917375E-02 0.3878481E-05 OM O* 1 0.2261953E-02 0.9687375E-06 OM OM* 1 0.2261953E-02 0.9687375E-06 OM K+ 1 0.1803618E-02 0.3357312E-05 OA OA 1 0.2261953E-02 0.1505529E-05 OA OW 1 0.2433170E-02 0.1991421E-05 OA N 1 0.2347562E-02 0.2384061E-05 OA NT 1 0.2347562E-02 0.2760750E-05 OA NL 1 0.2347562E-02 0.3764436E-05 OA NR 1 0.2347562E-02 0.2258907E-05 OA NZ 1 0.2347562E-02 0.2635596E-05 OA NE 1 0.2347562E-02 0.2434368E-05 OA C 1 0.2300953E-02 0.2066625E-05 OA CH1 1 0.3704924E-02 0.1108125E-04 OA CH2 1 0.4110135E-02 0.6556500E-05 OA CH3 1 0.4663258E-02 0.5807250E-05 OA CH4 1 0.5459888E-02 0.6594750E-05 OA CR1 1 0.3531330E-02 0.4374000E-05 OA HC 1 0.4375520E-03 0.1383750E-06 OA H 1 0.0000000E+00 0.0000000E+00 OA DUM 1 0.0000000E+00 0.0000000E+00 OA S 1 0.4752195E-02 0.4068000E-05 OA CU1+ 1 0.9726020E-03 0.2760750E-06 OA CU2+ 1 0.9726020E-03 0.5019657E-06 OA FE 1 0.0000000E+00 0.0000000E+00 OA ZN2+ 1 0.9726020E-03 0.1192153E-06 OA MG2+ 1 0.3842848E-03 0.7163226E-07 OA CA2+ 1 0.1507652E-02 0.8658939E-06 OA P 1 0.5773784E-02 0.5780397E-05 OA AR 1 0.3764374E-02 0.3530250E-05 OA F 1 0.1632259E-02 0.1505529E-05 OA CL 1 0.4452567E-02 0.4798797E-05 OA BR 1 0.1633210E-02 0.9928885E-05 OA CMET 1 0.4480627E-02 0.5137312E-05 OA OWT3 1 0.2373244E-02 0.1914734E-05 OA NA+ 1 0.4037368E-03 0.1779150E-06 OA CL- 1 0.5588300E-02 0.1268718E-04 OA CCHL 1 0.2439447E-02 0.2268000E-05 OA CLCHL 1 0.4334666E-02 0.4173862E-05 OA HCHL 1 0.2920184E-03 0.7377075E-07 OA SDMSO 1 0.4887741E-02 0.5216175E-05 OA CDMSO 1 0.4524811E-02 0.5247562E-05 OA ODMSO 1 0.2266329E-02 0.1380375E-05 OA CCL4 1 0.2439447E-02 0.3101400E-05 OA CLCL4 1 0.4147280E-02 0.4019850E-05 OA CH2r 1 0.4072563E-02 0.5959125E-05 OA CH0 1 0.2328538E-02 0.1612125E-04 OA MNH3 1 0.0000000E+00 0.0000000E+00 OA MW 1 0.0000000E+00 0.0000000E+00 OA CH0* 1 0.2401780E-02 0.1603125E-04 OA CH1* 1 0.2741026E-02 0.6470775E-05 OA CH2* 1 0.4095058E-02 0.6563925E-05 OA CH3* 1 0.4542265E-02 0.5666006E-05 OA C* 1 0.2643337E-02 0.4350375E-05 OA CO* 1 0.2643337E-02 0.5835375E-05 OA C*H1 1 0.3918183E-02 0.5530500E-05 OA C*H2 1 0.4737689E-02 0.6125625E-05 OA CH1R5 1 0.2646001E-02 0.6808275E-05 OA CH2R5 1 0.4347554E-02 0.6365925E-05 OA CHR55 1 0.2931265E-02 0.5458275E-05 OA CHR56 1 0.2741026E-02 0.7258275E-05 OA CH1R6 1 0.2646001E-02 0.6864525E-05 OA CH2R6 1 0.3975731E-02 0.5752687E-05 OA C*HR6 1 0.3917375E-02 0.5067112E-05 OA O* 1 0.2261953E-02 0.1380375E-05 OA OM* 1 0.2261953E-02 0.2258907E-05 OA K+ 1 0.1803618E-02 0.1342706E-05 OW OW 1 0.2617346E-02 0.2634129E-05 OW N 1 0.2525258E-02 0.3153489E-05 OW NT 1 0.2525258E-02 0.3651750E-05 OW NL 1 0.2525258E-02 0.4979364E-05 OW NR 1 0.2525258E-02 0.2987943E-05 OW NZ 1 0.2525258E-02 0.3486204E-05 OW NE 1 0.2525258E-02 0.3220032E-05 OW C 1 0.2475121E-02 0.2836328E-05 OW CH1 1 0.3985364E-02 0.1520840E-04 OW CH2 1 0.4421247E-02 0.8998432E-05 OW CH3 1 0.5016238E-02 0.7970129E-05 OW CH4 1 0.5873168E-02 0.9050927E-05 OW CR1 1 0.3798630E-02 0.6003072E-05 OW HC 1 0.4706720E-03 0.1899120E-06 OW H 1 0.0000000E+00 0.0000000E+00 OW DUM 1 0.0000000E+00 0.0000000E+00 OW S 1 0.5111907E-02 0.5583104E-05 OW CU1+ 1 0.1046222E-02 0.3651750E-06 OW CU2+ 1 0.1046222E-02 0.6639693E-06 OW FE 1 0.0000000E+00 0.0000000E+00 OW ZN2+ 1 0.1046222E-02 0.1576907E-06 OW MG2+ 1 0.4133728E-03 0.9475074E-07 OW CA2+ 1 0.1621772E-02 0.1145351E-05 OW P 1 0.6210824E-02 0.7645953E-05 OW AR 1 0.4049314E-02 0.4845072E-05 OW F 1 0.1755811E-02 0.1991421E-05 OW CL 1 0.4789599E-02 0.6347554E-05 OW BR 1 0.1756834E-02 0.1313332E-04 OW CMET 1 0.4819783E-02 0.7050676E-05 OW OWT3 1 0.2552884E-02 0.2532691E-05 OW NA+ 1 0.4342972E-03 0.2353350E-06 OW CL- 1 0.6011300E-02 0.1678182E-04 OW CCHL 1 0.2624099E-02 0.3112704E-05 OW CLCHL 1 0.4662774E-02 0.5728394E-05 OW HCHL 1 0.3141224E-03 0.1012463E-06 OW SDMSO 1 0.5257713E-02 0.7158911E-05 OW CDMSO 1 0.4867311E-02 0.7201988E-05 OW ODMSO 1 0.2437876E-02 0.1825875E-05 OW CCL4 1 0.2624099E-02 0.4256499E-05 OW CLCL4 1 0.4461203E-02 0.5517021E-05 OW CH2r 1 0.4380831E-02 0.8178568E-05 OW CH0 1 0.2504794E-02 0.2212552E-04 OW MNH3 1 0.0000000E+00 0.0000000E+00 OW MW 1 0.0000000E+00 0.0000000E+00 OW CH0* 1 0.2583580E-02 0.2200200E-04 OW CH1* 1 0.2948504E-02 0.8880779E-05 OW CH2* 1 0.4405030E-02 0.9008622E-05 OW CH3* 1 0.4886087E-02 0.7776279E-05 OW C* 1 0.2843422E-02 0.5970648E-05 OW CO* 1 0.2843422E-02 0.8008728E-05 OW C*H1 1 0.4214766E-02 0.7590304E-05 OW C*H2 1 0.5096303E-02 0.8407080E-05 OW CH1R5 1 0.2846287E-02 0.9343979E-05 OW CH2R5 1 0.4676638E-02 0.8736878E-05 OW CHR55 1 0.3153144E-02 0.7491179E-05 OW CHR56 1 0.2948504E-02 0.9961579E-05 OW CH1R6 1 0.2846287E-02 0.9421179E-05 OW CH2R6 1 0.4276669E-02 0.7895244E-05 OW C*HR6 1 0.4213896E-02 0.6954330E-05 OW O* 1 0.2433170E-02 0.1825875E-05 OW OM* 1 0.2433170E-02 0.2987943E-05 OW K+ 1 0.1940141E-02 0.1776049E-05 N N 1 0.2436409E-02 0.1692601E-05 N NT 1 0.2436409E-02 0.1692601E-05 N NL 1 0.2436409E-02 0.1692601E-05 N NR 1 0.2436409E-02 0.3577063E-05 N NZ 1 0.2436409E-02 0.1692601E-05 N NE 1 0.2436409E-02 0.1692601E-05 N C 1 0.2388037E-02 0.2389937E-05 N CH1 1 0.3845144E-02 0.1281485E-04 N CH2 1 0.4265691E-02 0.7582228E-05 N CH3 1 0.4839748E-02 0.6715762E-05 N CH4 1 0.5666528E-02 0.7626462E-05 N CR1 1 0.3664980E-02 0.5058288E-05 N HC 1 0.4541120E-03 0.1600230E-06 N H 1 0.0000000E+00 0.0000000E+00 N DUM 1 0.0000000E+00 0.0000000E+00 N S 1 0.4932051E-02 0.4704416E-05 N CU1+ 1 0.1009412E-02 0.9313860E-07 N CU2+ 1 0.1009412E-02 0.9313860E-07 N FE 1 0.0000000E+00 0.0000000E+00 N ZN2+ 1 0.1009412E-02 0.1264052E-06 N MG2+ 1 0.3988288E-03 0.7595238E-07 N CA2+ 1 0.1564712E-02 0.9181157E-06 N P 1 0.5992304E-02 0.6129011E-05 N AR 1 0.3906844E-02 0.4082538E-05 N F 1 0.1694035E-02 0.2384061E-05 N CL 1 0.4621083E-02 0.7599073E-05 N BR 1 0.1695022E-02 0.1572276E-04 N CMET 1 0.4650205E-02 0.5941016E-05 N OWT3 1 0.2463064E-02 0.3032052E-05 N NA+ 1 0.4190170E-03 0.1886450E-06 N CL- 1 0.5799800E-02 0.2009062E-04 N CCHL 1 0.2531773E-02 0.2622816E-05 N CLCHL 1 0.4498720E-02 0.4826840E-05 N HCHL 1 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0.2531773E-02 0.3586597E-05 NE CLCL4 1 0.4304241E-02 0.4648733E-05 NE CH2r 1 0.4226697E-02 0.6891397E-05 NE CH0 1 0.2416666E-02 0.1864333E-04 NE MNH3 1 0.0000000E+00 0.0000000E+00 NE MW 1 0.0000000E+00 0.0000000E+00 NE CH0* 1 0.2492680E-02 0.1853925E-04 NE CH1* 1 0.2844765E-02 0.7483091E-05 NE CH2* 1 0.4250044E-02 0.7590815E-05 NE CH3* 1 0.4714176E-02 0.6552421E-05 NE C* 1 0.2743379E-02 0.5030967E-05 NE CO* 1 0.2743379E-02 0.6748287E-05 NE C*H1 1 0.4066474E-02 0.6395716E-05 NE C*H2 1 0.4916996E-02 0.7083945E-05 NE CH1R5 1 0.2746144E-02 0.7873392E-05 NE CH2R5 1 0.4512096E-02 0.7361838E-05 NE CHR55 1 0.3042205E-02 0.6312192E-05 NE CHR56 1 0.2844765E-02 0.8393792E-05 NE CH1R6 1 0.2746144E-02 0.7938442E-05 NE CH2R6 1 0.4126200E-02 0.6652664E-05 NE C*HR6 1 0.4065635E-02 0.5859834E-05 NE O* 1 0.2347562E-02 0.2232000E-05 NE OM* 1 0.2347562E-02 0.6086912E-05 NE K+ 1 0.1871879E-02 0.1423684E-05 C C 1 0.2340624E-02 0.3374569E-05 C CH1 1 0.3768802E-02 0.1809445E-04 C CH2 1 0.4180999E-02 0.1070604E-04 C CH3 1 0.4743659E-02 0.9482595E-05 C CH4 1 0.5554024E-02 0.1076849E-04 C CR1 1 0.3592215E-02 0.7142256E-05 C HC 1 0.4450960E-03 0.2259510E-06 C H 1 0.0000000E+00 0.0000000E+00 C DUM 1 0.0000000E+00 0.0000000E+00 C S 1 0.4834129E-02 0.6642592E-05 C CU1+ 1 0.9893710E-03 0.1315108E-06 C CU2+ 1 0.9893710E-03 0.1315108E-06 C FE 1 0.0000000E+00 0.0000000E+00 C ZN2+ 1 0.9893710E-03 0.1784829E-06 C MG2+ 1 0.3909104E-03 0.1072441E-06 C CA2+ 1 0.1533646E-02 0.1296371E-05 C P 1 0.5873332E-02 0.8654107E-05 C AR 1 0.3829277E-02 0.5764506E-05 C F 1 0.1660402E-02 0.1602231E-05 C CL 1 0.4529336E-02 0.7184507E-05 C BR 1 0.1661369E-02 0.1486500E-04 C CMET 1 0.4557880E-02 0.8388661E-05 C OWT3 1 0.2414162E-02 0.2866639E-05 C NA+ 1 0.4106978E-03 0.2663650E-06 C CL- 1 0.5684650E-02 0.1899458E-04 C CCHL 1 0.2481507E-02 0.3703392E-05 C CLCHL 1 0.4409402E-02 0.6815454E-05 C HCHL 1 0.2970532E-03 0.1204594E-06 C SDMSO 1 0.4972013E-02 0.8517434E-05 C CDMSO 1 0.4602824E-02 0.8568686E-05 C ODMSO 1 0.2305404E-02 0.1592422E-05 C CCL4 1 0.2481507E-02 0.5064242E-05 C CLCL4 1 0.4218784E-02 0.6563968E-05 C CH2r 1 0.4142779E-02 0.9730589E-05 C CH0 1 0.2368685E-02 0.2632421E-04 C MNH3 1 0.0000000E+00 0.0000000E+00 C MW 1 0.0000000E+00 0.0000000E+00 C CH0* 1 0.2443190E-02 0.2617725E-04 C CH1* 1 0.2788285E-02 0.1056606E-04 C CH2* 1 0.4165663E-02 0.1071816E-04 C CH3* 1 0.4620580E-02 0.9251959E-05 C C* 1 0.2688912E-02 0.7103679E-05 C CO* 1 0.2688912E-02 0.9528520E-05 C C*H1 1 0.3985738E-02 0.9030692E-05 C C*H2 1 0.4819374E-02 0.1000246E-04 C CH1R5 1 0.2691621E-02 0.1111716E-04 C CH2R5 1 0.4422512E-02 0.1039485E-04 C CHR55 1 0.2981804E-02 0.8912756E-05 C CHR56 1 0.2788285E-02 0.1185196E-04 C CH1R6 1 0.2691621E-02 0.1120901E-04 C CH2R6 1 0.4044278E-02 0.9393500E-05 C C*HR6 1 0.3984916E-02 0.8274032E-05 C O* 1 0.2300953E-02 0.2066625E-05 C OM* 1 0.2300953E-02 0.2066625E-05 C K+ 1 0.1834715E-02 0.2010229E-05 CH1 CH1 1 0.6068410E-02 0.9702250E-04 CH1 CH2 1 0.6732118E-02 0.5740580E-04 CH1 CH3 1 0.7638095E-02 0.5084570E-04 CH1 CH4 1 0.8942920E-02 0.5774070E-04 CH1 CR1 1 0.5784075E-02 0.3829680E-04 CH1 HC 1 0.7166800E-03 0.1211550E-05 CH1 H 1 0.0000000E+00 0.0000000E+00 CH1 DUM 1 0.0000000E+00 0.0000000E+00 CH1 S 1 0.7783768E-02 0.3561760E-04 CH1 CU1+ 1 0.1593055E-02 0.7051615E-06 CH1 CU2+ 1 0.1593055E-02 0.7051615E-06 CH1 FE 1 0.0000000E+00 0.0000000E+00 CH1 ZN2+ 1 0.1593055E-02 0.9570260E-06 CH1 MG2+ 1 0.6294320E-03 0.5750430E-06 CH1 CA2+ 1 0.2469430E-02 0.6951145E-05 CH1 P 1 0.9457060E-02 0.4640335E-04 CH1 AR 1 0.6165785E-02 0.3090930E-04 CH1 F 1 0.2673528E-02 0.8591170E-05 CH1 CL 1 0.7292998E-02 0.3852335E-04 CH1 BR 1 0.2675086E-02 0.7970620E-04 CH1 CMET 1 0.7338959E-02 0.4498002E-04 CH1 OWT3 1 0.3887210E-02 0.1537092E-04 CH1 NA+ 1 0.6612931E-03 0.1428250E-05 CH1 CL- 1 0.9153250E-02 0.1018490E-03 CH1 CCHL 1 0.3995647E-02 0.1985760E-04 CH1 CLCHL 1 0.7099884E-02 0.3654448E-04 CH1 HCHL 1 0.4783060E-03 0.6459039E-06 CH1 SDMSO 1 0.8005783E-02 0.4567051E-04 CH1 CDMSO 1 0.7411328E-02 0.4594532E-04 CH1 ODMSO 1 0.3712091E-02 0.8538571E-05 CH1 CCL4 1 0.3995647E-02 0.2715448E-04 CH1 CLCL4 1 0.6792958E-02 0.3519602E-04 CH1 CH2r 1 0.6670577E-02 0.5217545E-04 CH1 CH0 1 0.3813984E-02 0.1411505E-03 CH1 MNH3 1 0.0000000E+00 0.0000000E+00 CH1 MW 1 0.0000000E+00 0.0000000E+00 CH1 CH0* 1 0.3933950E-02 0.1403625E-03 CH1 CH1* 1 0.4489611E-02 0.5665523E-04 CH1 CH2* 1 0.6707424E-02 0.5747081E-04 CH1 CH3* 1 0.7439917E-02 0.4960903E-04 CH1 C* 1 0.4329604E-02 0.3808995E-04 CH1 CO* 1 0.4329604E-02 0.5109195E-04 CH1 C*H1 1 0.6417714E-02 0.4842260E-04 CH1 C*H2 1 0.7760008E-02 0.5363325E-04 CH1 CH1R5 1 0.4333966E-02 0.5961023E-04 CH1 CH2R5 1 0.7120995E-02 0.5573721E-04 CH1 CHR55 1 0.4801210E-02 0.4779023E-04 CH1 CHR56 1 0.4489611E-02 0.6355023E-04 CH1 CH1R6 1 0.4333966E-02 0.6010273E-04 CH1 CH2R6 1 0.6511973E-02 0.5036798E-04 CH1 C*HR6 1 0.6416390E-02 0.4436538E-04 CH1 O* 1 0.3704924E-02 0.1108125E-04 CH1 OM* 1 0.3704924E-02 0.1108125E-04 CH1 K+ 1 0.2954202E-02 0.1077885E-04 CH2 CH2 1 0.7468416E-02 0.3396559E-04 CH2 CH3 1 0.8473481E-02 0.3008414E-04 CH2 CH4 1 0.9921016E-02 0.3416374E-04 CH2 CR1 1 0.6416685E-02 0.2265927E-04 CH2 HC 1 0.7950640E-03 0.7168441E-06 CH2 H 1 0.0000000E+00 0.0000000E+00 CH2 DUM 1 0.0000000E+00 0.0000000E+00 CH2 S 1 0.8635086E-02 0.2107405E-04 CH2 CU1+ 1 0.1767289E-02 0.4172265E-06 CH2 CU2+ 1 0.1767289E-02 0.4172265E-06 CH2 FE 1 0.0000000E+00 0.0000000E+00 CH2 ZN2+ 1 0.1767289E-02 0.5662485E-06 CH2 MG2+ 1 0.6982736E-03 0.3402386E-06 CH2 CA2+ 1 0.2739514E-02 0.4112820E-05 CH2 P 1 0.1049139E-01 0.2745571E-04 CH2 AR 1 0.6840143E-02 0.1828826E-04 CH2 F 1 0.2965934E-02 0.5083182E-05 CH2 CL 1 0.8090640E-02 0.2279331E-04 CH2 BR 1 0.2967663E-02 0.4716018E-04 CH2 CMET 1 0.8141628E-02 0.2661356E-04 CH2 OWT3 1 0.4312358E-02 0.9094594E-05 CH2 NA+ 1 0.7336193E-03 0.8450600E-06 CH2 CL- 1 0.1015435E-01 0.6026152E-04 CH2 CCHL 1 0.4432654E-02 0.1174925E-04 CH2 CLCHL 1 0.7876405E-02 0.2162246E-04 CH2 HCHL 1 0.5306188E-03 0.3821653E-06 CH2 SDMSO 1 0.8881384E-02 0.2702211E-04 CH2 CDMSO 1 0.8221912E-02 0.2718471E-04 CH2 ODMSO 1 0.4118086E-02 0.5052060E-05 CH2 CCL4 1 0.4432654E-02 0.1606663E-04 CH2 CLCL4 1 0.7535910E-02 0.2082461E-04 CH2 CH2r 1 0.7400144E-02 0.3087092E-04 CH2 CH0 1 0.4231123E-02 0.8351524E-04 CH2 MNH3 1 0.0000000E+00 0.0000000E+00 CH2 MW 1 0.0000000E+00 0.0000000E+00 CH2 CH0* 1 0.4364210E-02 0.8304900E-04 CH2 CH1* 1 0.4980644E-02 0.3352149E-04 CH2 CH2* 1 0.7441021E-02 0.3400405E-04 CH2 CH3* 1 0.8253628E-02 0.2935243E-04 CH2 C* 1 0.4803137E-02 0.2253688E-04 CH2 CO* 1 0.4803137E-02 0.3022984E-04 CH2 C*H1 1 0.7119625E-02 0.2865045E-04 CH2 C*H2 1 0.8608729E-02 0.3173346E-04 CH2 CH1R5 1 0.4807977E-02 0.3526989E-04 CH2 CH2R5 1 0.7899825E-02 0.3297832E-04 CH2 CHR55 1 0.5326324E-02 0.2827629E-04 CH2 CHR56 1 0.4980644E-02 0.3760109E-04 CH2 CH1R6 1 0.4807977E-02 0.3556129E-04 CH2 CH2R6 1 0.7224194E-02 0.2980148E-04 CH2 C*HR6 1 0.7118156E-02 0.2624989E-04 CH2 O* 1 0.4110135E-02 0.6556500E-05 CH2 OM* 1 0.4110135E-02 0.6556500E-05 CH2 K+ 1 0.3277306E-02 0.6377580E-05 CH3 CH3 1 0.9613802E-02 0.2664625E-04 CH3 CH4 1 0.1125614E-01 0.3025965E-04 CH3 CR1 1 0.7280212E-02 0.2006986E-04 CH3 HC 1 0.9020600E-03 0.6349260E-06 CH3 H 1 0.0000000E+00 0.0000000E+00 CH3 DUM 1 0.0000000E+00 0.0000000E+00 CH3 S 1 0.9797156E-02 0.1866579E-04 CH3 CU1+ 1 0.2005122E-02 0.3695476E-06 CH3 CU2+ 1 0.2005122E-02 0.3695476E-06 CH3 FE 1 0.0000000E+00 0.0000000E+00 CH3 ZN2+ 1 0.2005122E-02 0.5015399E-06 CH3 MG2+ 1 0.7922440E-03 0.3013576E-06 CH3 CA2+ 1 0.3108185E-02 0.3642824E-05 CH3 P 1 0.1190327E-01 0.2431818E-04 CH3 AR 1 0.7760657E-02 0.1619836E-04 CH3 F 1 0.3365076E-02 0.4502297E-05 CH3 CL 1 0.9179441E-02 0.2018858E-04 CH3 BR 1 0.3367037E-02 0.4177091E-04 CH3 CMET 1 0.9237290E-02 0.2357227E-04 CH3 OWT3 1 0.4892695E-02 0.8055301E-05 CH3 NA+ 1 0.8323464E-03 0.7484900E-06 CH3 CL- 1 0.1152087E-01 0.5337508E-04 CH3 CCHL 1 0.5029181E-02 0.1040659E-04 CH3 CLCHL 1 0.8936375E-02 0.1915154E-04 CH3 HCHL 1 0.6020270E-03 0.3384930E-06 CH3 SDMSO 1 0.1007660E-01 0.2393413E-04 CH3 CDMSO 1 0.9328378E-02 0.2407815E-04 CH3 ODMSO 1 0.4672278E-02 0.4474731E-05 CH3 CCL4 1 0.5029181E-02 0.1423060E-04 CH3 CLCL4 1 0.8550058E-02 0.1844486E-04 CH3 CH2r 1 0.8396021E-02 0.2734312E-04 CH3 CH0 1 0.4800528E-02 0.7397146E-04 CH3 MNH3 1 0.0000000E+00 0.0000000E+00 CH3 MW 1 0.0000000E+00 0.0000000E+00 CH3 CH0* 1 0.4951525E-02 0.7355851E-04 CH3 CH1* 1 0.5650916E-02 0.2969079E-04 CH3 CH2* 1 0.8442399E-02 0.3011821E-04 CH3 CH3* 1 0.9364363E-02 0.2599816E-04 CH3 C* 1 0.5449521E-02 0.1996146E-04 CH3 CO* 1 0.5449521E-02 0.2677530E-04 CH3 C*H1 1 0.8077751E-02 0.2537639E-04 CH3 C*H2 1 0.9767250E-02 0.2810709E-04 CH3 CH1R5 1 0.5455012E-02 0.3123939E-04 CH3 CH2R5 1 0.8962946E-02 0.2920969E-04 CH3 CHR55 1 0.6043115E-02 0.2504499E-04 CH3 CHR56 1 0.5650916E-02 0.3330419E-04 CH3 CH1R6 1 0.5455012E-02 0.3149749E-04 CH3 CH2R6 1 0.8196392E-02 0.2639589E-04 CH3 C*HR6 1 0.8076085E-02 0.2325016E-04 CH3 O* 1 0.4663258E-02 0.5807250E-05 CH3 OM* 1 0.4663258E-02 0.5807250E-05 CH3 K+ 1 0.3718350E-02 0.5648777E-05 CH4 CH4 1 0.1317904E-01 0.3436304E-04 CH4 CR1 1 0.8523900E-02 0.2279146E-04 CH4 HC 1 0.1056160E-02 0.7210260E-06 CH4 H 1 0.0000000E+00 0.0000000E+00 CH4 DUM 1 0.0000000E+00 0.0000000E+00 CH4 S 1 0.1147082E-01 0.2119699E-04 CH4 CU1+ 1 0.2347660E-02 0.4196606E-06 CH4 CU2+ 1 0.2347660E-02 0.4196606E-06 CH4 FE 1 0.0000000E+00 0.0000000E+00 CH4 ZN2+ 1 0.2347660E-02 0.5695519E-06 CH4 MG2+ 1 0.9275840E-03 0.3422236E-06 CH4 CA2+ 1 0.3639160E-02 0.4136813E-05 CH4 P 1 0.1393672E-01 0.2761588E-04 CH4 AR 1 0.9086420E-02 0.1839496E-04 CH4 F 1 0.3939936E-02 0.5112836E-05 CH4 CL 1 0.1074758E-01 0.2292628E-04 CH4 BR 1 0.3942232E-02 0.4743530E-04 CH4 CMET 1 0.1081531E-01 0.2676882E-04 CH4 OWT3 1 0.5728520E-02 0.9147651E-05 CH4 NA+ 1 0.9745372E-03 0.8499900E-06 CH4 CL- 1 0.1348900E-01 0.6061308E-04 CH4 CCHL 1 0.5888321E-02 0.1181779E-04 CH4 CLCHL 1 0.1046299E-01 0.2174860E-04 CH4 HCHL 1 0.7048720E-03 0.3843948E-06 CH4 SDMSO 1 0.1179800E-01 0.2717975E-04 CH4 CDMSO 1 0.1092196E-01 0.2734330E-04 CH4 ODMSO 1 0.5470450E-02 0.5081533E-05 CH4 CCL4 1 0.5888321E-02 0.1616036E-04 CH4 CLCL4 1 0.1001067E-01 0.2094610E-04 CH4 CH2r 1 0.9830324E-02 0.3105101E-04 CH4 CH0 1 0.5620608E-02 0.8400246E-04 CH4 MNH3 1 0.0000000E+00 0.0000000E+00 CH4 MW 1 0.0000000E+00 0.0000000E+00 CH4 CH0* 1 0.5797400E-02 0.8353350E-04 CH4 CH1* 1 0.6616268E-02 0.3371705E-04 CH4 CH2* 1 0.9884624E-02 0.3420243E-04 CH4 CH3* 1 0.1096409E-01 0.2952367E-04 CH4 C* 1 0.6380469E-02 0.2266836E-04 CH4 CO* 1 0.6380469E-02 0.3040619E-04 CH4 C*H1 1 0.9457683E-02 0.2881759E-04 CH4 C*H2 1 0.1143580E-01 0.3191859E-04 CH4 CH1R5 1 0.6386898E-02 0.3547565E-04 CH4 CH2R5 1 0.1049410E-01 0.3317071E-04 CH4 CHR55 1 0.7075468E-02 0.2844125E-04 CH4 CHR56 1 0.6616268E-02 0.3782045E-04 CH4 CH1R6 1 0.6386898E-02 0.3576875E-04 CH4 CH2R6 1 0.9596591E-02 0.2997534E-04 CH4 C*HR6 1 0.9455732E-02 0.2640303E-04 CH4 O* 1 0.5459888E-02 0.6594750E-05 CH4 OM* 1 0.5459888E-02 0.6594750E-05 CH4 K+ 1 0.4353561E-02 0.6414786E-05 CR1 CR1 1 0.5513062E-02 0.1511654E-04 CR1 HC 1 0.6831000E-03 0.4782240E-06 CR1 H 1 0.0000000E+00 0.0000000E+00 CR1 DUM 1 0.0000000E+00 0.0000000E+00 CR1 S 1 0.7419060E-02 0.1405901E-04 CR1 CU1+ 1 0.1518412E-02 0.2783419E-06 CR1 CU2+ 1 0.1518412E-02 0.2783419E-06 CR1 FE 1 0.0000000E+00 0.0000000E+00 CR1 ZN2+ 1 0.1518412E-02 0.3777581E-06 CR1 MG2+ 1 0.5999400E-03 0.2269814E-06 CR1 CA2+ 1 0.2353725E-02 0.2743762E-05 CR1 P 1 0.9013950E-02 0.1831637E-04 CR1 AR 1 0.5876887E-02 0.1220054E-04 CR1 F 1 0.2548260E-02 0.3391114E-05 CR1 CL 1 0.6951285E-02 0.1520597E-04 CR1 BR 1 0.2549745E-02 0.3146170E-04 CR1 CMET 1 0.6995092E-02 0.1775455E-04 CR1 OWT3 1 0.3705075E-02 0.6067224E-05 CR1 NA+ 1 0.6303082E-03 0.5637600E-06 CR1 CL- 1 0.8724375E-02 0.4020192E-04 CR1 CCHL 1 0.3808431E-02 0.7838208E-05 CR1 CLCHL 1 0.6767219E-02 0.1442487E-04 CR1 HCHL 1 0.4558950E-03 0.2549517E-06 CR1 SDMSO 1 0.7630672E-02 0.1802710E-04 CR1 CDMSO 1 0.7064070E-02 0.1813558E-04 CR1 ODMSO 1 0.3538161E-02 0.3370352E-05 CR1 CCL4 1 0.3808431E-02 0.1071844E-04 CR1 CLCL4 1 0.6474674E-02 0.1389260E-04 CR1 CH2r 1 0.6358027E-02 0.2059474E-04 CR1 CH0 1 0.3635280E-02 0.5571504E-04 CR1 MNH3 1 0.0000000E+00 0.0000000E+00 CR1 MW 1 0.0000000E+00 0.0000000E+00 CR1 CH0* 1 0.3749625E-02 0.5540400E-04 CR1 CH1* 1 0.4279250E-02 0.2236300E-04 CR1 CH2* 1 0.6393148E-02 0.2268492E-04 CR1 CH3* 1 0.7091320E-02 0.1958172E-04 CR1 C* 1 0.4126741E-02 0.1503490E-04 CR1 CO* 1 0.4126741E-02 0.2016706E-04 CR1 C*H1 1 0.6117011E-02 0.1911341E-04 CR1 C*H2 1 0.7396413E-02 0.2117016E-04 CR1 CH1R5 1 0.4130899E-02 0.2352940E-04 CR1 CH2R5 1 0.6787341E-02 0.2200064E-04 CR1 CHR55 1 0.4576250E-02 0.1886380E-04 CR1 CHR56 1 0.4279250E-02 0.2508460E-04 CR1 CH1R6 1 0.4130899E-02 0.2372380E-04 CR1 CH2R6 1 0.6206854E-02 0.1988129E-04 CR1 C*HR6 1 0.6115750E-02 0.1751194E-04 CR1 O* 1 0.3531330E-02 0.4374000E-05 CR1 OM* 1 0.3531330E-02 0.4374000E-05 CR1 K+ 1 0.2815783E-02 0.4254638E-05 HC HC 1 0.8464001E-04 0.1512900E-07 HC H 1 0.0000000E+00 0.0000000E+00 HC DUM 1 0.0000000E+00 0.0000000E+00 HC S 1 0.9192640E-03 0.4447680E-06 HC CU1+ 1 0.1881400E-03 0.8805570E-08 HC CU2+ 1 0.1881400E-03 0.8805570E-08 HC FE 1 0.0000000E+00 0.0000000E+00 HC ZN2+ 1 0.1881400E-03 0.1195068E-07 HC MG2+ 1 0.7433600E-04 0.7180740E-08 HC CA2+ 1 0.2916400E-03 0.8680111E-07 HC P 1 0.1116880E-02 0.5794530E-06 HC AR 1 0.7281800E-03 0.3859740E-06 HC F 1 0.3157440E-03 0.1072806E-06 HC CL 1 0.8613041E-03 0.4810531E-06 HC BR 1 0.3159280E-03 0.9953161E-06 HC CMET 1 0.8667320E-03 0.5616795E-06 HC OWT3 1 0.4590800E-03 0.1919415E-06 HC NA+ 1 0.7809880E-04 0.1783500E-07 HC CL- 1 0.1081000E-02 0.1271820E-05 HC CCHL 1 0.4718864E-03 0.2479680E-06 HC CLCHL 1 0.8384972E-03 0.4563423E-06 HC HCHL 1 0.5648800E-04 0.8065602E-08 HC SDMSO 1 0.9454840E-03 0.5703018E-06 HC CDMSO 1 0.8752788E-03 0.5737335E-06 HC ODMSO 1 0.4383984E-03 0.1066238E-06 HC CCL4 1 0.4718864E-03 0.3390864E-06 HC CLCL4 1 0.8022492E-03 0.4395036E-06 HC CH2r 1 0.7877960E-03 0.6515310E-06 HC CH0 1 0.4504320E-03 0.1762590E-05 HC MNH3 1 0.0000000E+00 0.0000000E+00 HC MW 1 0.0000000E+00 0.0000000E+00 HC CH0* 1 0.4646000E-03 0.1752750E-05 HC CH1* 1 0.5302237E-03 0.7074714E-06 HC CH2* 1 0.7921476E-03 0.7176558E-06 HC CH3* 1 0.8786552E-03 0.6194834E-06 HC C* 1 0.5113268E-03 0.4756410E-06 HC CO* 1 0.5113268E-03 0.6380010E-06 HC C*H1 1 0.7579328E-03 0.6046681E-06 HC C*H2 1 0.9164580E-03 0.6697350E-06 HC CH1R5 1 0.5118420E-03 0.7443714E-06 HC CH2R5 1 0.8409904E-03 0.6960078E-06 HC CHR55 1 0.5670236E-03 0.5967714E-06 HC CHR56 1 0.5302237E-03 0.7935714E-06 HC CH1R6 1 0.5118420E-03 0.7505215E-06 HC CH2R6 1 0.7690648E-03 0.6289605E-06 HC C*HR6 1 0.7577764E-03 0.5540043E-06 HC O* 1 0.4375520E-03 0.1383750E-06 HC OM* 1 0.4375520E-03 0.1383750E-06 HC K+ 1 0.3488916E-03 0.1345989E-06 H H 1 0.0000000E+00 0.0000000E+00 H DUM 1 0.0000000E+00 0.0000000E+00 H S 1 0.0000000E+00 0.0000000E+00 H CU1+ 1 0.0000000E+00 0.0000000E+00 H CU2+ 1 0.0000000E+00 0.0000000E+00 H FE 1 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0.0000000E+00 H CH3* 1 0.0000000E+00 0.0000000E+00 H C* 1 0.0000000E+00 0.0000000E+00 H CO* 1 0.0000000E+00 0.0000000E+00 H C*H1 1 0.0000000E+00 0.0000000E+00 H C*H2 1 0.0000000E+00 0.0000000E+00 H CH1R5 1 0.0000000E+00 0.0000000E+00 H CH2R5 1 0.0000000E+00 0.0000000E+00 H CHR55 1 0.0000000E+00 0.0000000E+00 H CHR56 1 0.0000000E+00 0.0000000E+00 H CH1R6 1 0.0000000E+00 0.0000000E+00 H CH2R6 1 0.0000000E+00 0.0000000E+00 H C*HR6 1 0.0000000E+00 0.0000000E+00 H O* 1 0.0000000E+00 0.0000000E+00 H OM* 1 0.0000000E+00 0.0000000E+00 H K+ 1 0.0000000E+00 0.0000000E+00 DUM DUM 1 0.0000000E+00 0.0000000E+00 DUM S 1 0.0000000E+00 0.0000000E+00 DUM CU1+ 1 0.0000000E+00 0.0000000E+00 DUM CU2+ 1 0.0000000E+00 0.0000000E+00 DUM FE 1 0.0000000E+00 0.0000000E+00 DUM ZN2+ 1 0.0000000E+00 0.0000000E+00 DUM MG2+ 1 0.0000000E+00 0.0000000E+00 DUM CA2+ 1 0.0000000E+00 0.0000000E+00 DUM P 1 0.0000000E+00 0.0000000E+00 DUM AR 1 0.0000000E+00 0.0000000E+00 DUM F 1 0.0000000E+00 0.0000000E+00 DUM CL 1 0.0000000E+00 0.0000000E+00 DUM BR 1 0.0000000E+00 0.0000000E+00 DUM CMET 1 0.0000000E+00 0.0000000E+00 DUM OWT3 1 0.0000000E+00 0.0000000E+00 DUM NA+ 1 0.0000000E+00 0.0000000E+00 DUM CL- 1 0.0000000E+00 0.0000000E+00 DUM CCHL 1 0.0000000E+00 0.0000000E+00 DUM CLCHL 1 0.0000000E+00 0.0000000E+00 DUM HCHL 1 0.0000000E+00 0.0000000E+00 DUM SDMSO 1 0.0000000E+00 0.0000000E+00 DUM CDMSO 1 0.0000000E+00 0.0000000E+00 DUM ODMSO 1 0.0000000E+00 0.0000000E+00 DUM CCL4 1 0.0000000E+00 0.0000000E+00 DUM CLCL4 1 0.0000000E+00 0.0000000E+00 DUM CH2r 1 0.0000000E+00 0.0000000E+00 DUM CH0 1 0.0000000E+00 0.0000000E+00 DUM MNH3 1 0.0000000E+00 0.0000000E+00 DUM MW 1 0.0000000E+00 0.0000000E+00 DUM CH0* 1 0.0000000E+00 0.0000000E+00 DUM CH1* 1 0.0000000E+00 0.0000000E+00 DUM CH2* 1 0.0000000E+00 0.0000000E+00 DUM CH3* 1 0.0000000E+00 0.0000000E+00 DUM C* 1 0.0000000E+00 0.0000000E+00 DUM CO* 1 0.0000000E+00 0.0000000E+00 DUM C*H1 1 0.0000000E+00 0.0000000E+00 DUM C*H2 1 0.0000000E+00 0.0000000E+00 DUM CH1R5 1 0.0000000E+00 0.0000000E+00 DUM CH2R5 1 0.0000000E+00 0.0000000E+00 DUM CHR55 1 0.0000000E+00 0.0000000E+00 DUM CHR56 1 0.0000000E+00 0.0000000E+00 DUM CH1R6 1 0.0000000E+00 0.0000000E+00 DUM CH2R6 1 0.0000000E+00 0.0000000E+00 DUM C*HR6 1 0.0000000E+00 0.0000000E+00 DUM O* 1 0.0000000E+00 0.0000000E+00 DUM OM* 1 0.0000000E+00 0.0000000E+00 DUM K+ 1 0.0000000E+00 0.0000000E+00 S S 1 0.9984006E-02 0.1307546E-04 S CU1+ 1 0.2043364E-02 0.2588694E-06 S CU2+ 1 0.2043364E-02 0.2588694E-06 S FE 1 0.0000000E+00 0.0000000E+00 S ZN2+ 1 0.2043364E-02 0.3513306E-06 S MG2+ 1 0.8073536E-03 0.2111021E-06 S CA2+ 1 0.3167464E-02 0.2551811E-05 S P 1 0.1213029E-01 0.1703498E-04 S AR 1 0.7908667E-02 0.1134701E-04 S F 1 0.3429254E-02 0.3153875E-05 S CL 1 0.9354510E-02 0.1414218E-04 S BR 1 0.3431253E-02 0.2926067E-04 S CMET 1 0.9413463E-02 0.1651246E-04 S OWT3 1 0.4986008E-02 0.5642768E-05 S NA+ 1 0.8482208E-03 0.5243200E-06 S CL- 1 0.1174060E-01 0.3738944E-04 S CCHL 1 0.5125097E-02 0.7289856E-05 S CLCHL 1 0.9106808E-02 0.1341572E-04 S HCHL 1 0.6135088E-03 0.2371156E-06 S SDMSO 1 0.1026878E-01 0.1676595E-04 S CDMSO 1 0.9506288E-02 0.1686683E-04 S ODMSO 1 0.4761388E-02 0.3134566E-05 S CCL4 1 0.5125097E-02 0.9968589E-05 S CLCL4 1 0.8713123E-02 0.1292069E-04 S CH2r 1 0.8556149E-02 0.1915395E-04 S CH0 1 0.4892083E-02 0.5181728E-04 S MNH3 1 0.0000000E+00 0.0000000E+00 S MW 1 0.0000000E+00 0.0000000E+00 S CH0* 1 0.5045960E-02 0.5152800E-04 S CH1* 1 0.5758689E-02 0.2079851E-04 S CH2* 1 0.8603412E-02 0.2109791E-04 S CH3* 1 0.9542959E-02 0.1821180E-04 S C* 1 0.5553453E-02 0.1398307E-04 S CO* 1 0.5553453E-02 0.1875619E-04 S C*H1 1 0.8231808E-02 0.1777626E-04 S C*H2 1 0.9953531E-02 0.1968912E-04 S CH1R5 1 0.5559049E-02 0.2188331E-04 S CH2R5 1 0.9133887E-02 0.2046150E-04 S CHR55 1 0.6158369E-02 0.1754411E-04 S CHR56 1 0.5758689E-02 0.2332971E-04 S CH1R6 1 0.5559049E-02 0.2206411E-04 S CH2R6 1 0.8352713E-02 0.1849042E-04 S C*HR6 1 0.8230111E-02 0.1628683E-04 S O* 1 0.4752195E-02 0.4068000E-05 S OM* 1 0.4752195E-02 0.4068000E-05 S K+ 1 0.3789266E-02 0.3956989E-05 CU1+ CU1+ 1 0.4182025E-03 0.5125128E-08 CU1+ CU2+ 1 0.4182025E-03 0.5125128E-08 CU1+ FE 1 0.0000000E+00 0.0000000E+00 CU1+ ZN2+ 1 0.4182025E-03 0.6955685E-08 CU1+ MG2+ 1 0.1652360E-03 0.4179424E-08 CU1+ CA2+ 1 0.6482650E-03 0.5052107E-07 CU1+ P 1 0.2482630E-02 0.3372605E-06 CU1+ AR 1 0.1618617E-02 0.2246494E-06 CU1+ F 1 0.7018440E-03 0.2760750E-06 CU1+ CL 1 0.1914529E-02 0.8799750E-06 CU1+ BR 1 0.7022530E-03 0.1820700E-05 CU1+ CMET 1 0.1926594E-02 0.3269157E-06 CU1+ OWT3 1 0.1020455E-02 0.3511125E-06 CU1+ NA+ 1 0.1736000E-03 0.1038055E-07 CU1+ CL- 1 0.2402875E-02 0.2326500E-05 CU1+ CCHL 1 0.1048921E-02 0.1443254E-06 CU1+ CLCHL 1 0.1863833E-02 0.2656061E-06 CU1+ HCHL 1 0.1255630E-03 0.4694443E-08 CU1+ SDMSO 1 0.2101647E-02 0.3319342E-06 CU1+ CDMSO 1 0.1945592E-02 0.3339316E-06 CU1+ ODMSO 1 0.9744834E-03 0.2531250E-06 CU1+ CCL4 1 0.1048921E-02 0.1973593E-06 CU1+ CLCL4 1 0.1783260E-02 0.2558054E-06 CU1+ CH2r 1 0.1751133E-02 0.3792123E-06 CU1+ CH0 1 0.1001232E-02 0.1025885E-05 CU1+ MNH3 1 0.0000000E+00 0.0000000E+00 CU1+ MW 1 0.0000000E+00 0.0000000E+00 CU1+ CH0* 1 0.1032725E-02 0.1020158E-05 CU1+ CH1* 1 0.1178595E-02 0.4117714E-06 CU1+ CH2* 1 0.1760806E-02 0.4176990E-06 CU1+ CH3* 1 0.1953098E-02 0.3605595E-06 CU1+ C* 1 0.1136590E-02 0.2768385E-06 CU1+ CO* 1 0.1136590E-02 0.3713374E-06 CU1+ C*H1 1 0.1684753E-02 0.3519365E-06 CU1+ C*H2 1 0.2037127E-02 0.3898076E-06 CU1+ CH1R5 1 0.1137736E-02 0.4332484E-06 CU1+ CH2R5 1 0.1869375E-02 0.4050992E-06 CU1+ CHR55 1 0.1260395E-02 0.3473404E-06 CU1+ CHR56 1 0.1178595E-02 0.4618844E-06 CU1+ CH1R6 1 0.1137736E-02 0.4368279E-06 CU1+ CH2R6 1 0.1709497E-02 0.3660755E-06 CU1+ C*HR6 1 0.1684405E-02 0.3224485E-06 CU1+ O* 1 0.9726020E-03 0.2531250E-06 CU1+ OM* 1 0.9726020E-03 0.6903000E-06 CU1+ K+ 1 0.7755253E-03 0.7834094E-07 CU2+ CU2+ 1 0.4182025E-03 0.5125128E-08 CU2+ FE 1 0.0000000E+00 0.0000000E+00 CU2+ ZN2+ 1 0.4182025E-03 0.6955685E-08 CU2+ MG2+ 1 0.1652360E-03 0.4179424E-08 CU2+ CA2+ 1 0.6482650E-03 0.5052107E-07 CU2+ P 1 0.2482630E-02 0.3372605E-06 CU2+ AR 1 0.1618617E-02 0.2246494E-06 CU2+ F 1 0.7018440E-03 0.5019657E-06 CU2+ CL 1 0.1914529E-02 0.1599990E-05 CU2+ BR 1 0.7022530E-03 0.3310437E-05 CU2+ CMET 1 0.1926594E-02 0.3269157E-06 CU2+ OWT3 1 0.1020455E-02 0.6384005E-06 CU2+ NA+ 1 0.1736000E-03 0.1038055E-07 CU2+ CL- 1 0.2402875E-02 0.4230094E-05 CU2+ CCHL 1 0.1048921E-02 0.1443254E-06 CU2+ CLCHL 1 0.1863833E-02 0.2656061E-06 CU2+ HCHL 1 0.1255630E-03 0.4694443E-08 CU2+ SDMSO 1 0.2101647E-02 0.3319342E-06 CU2+ CDMSO 1 0.1945592E-02 0.3339316E-06 CU2+ ODMSO 1 0.9744834E-03 0.4602375E-06 CU2+ CCL4 1 0.1048921E-02 0.1973593E-06 CU2+ CLCL4 1 0.1783260E-02 0.2558054E-06 CU2+ CH2r 1 0.1751133E-02 0.3792123E-06 CU2+ CH0 1 0.1001232E-02 0.1025885E-05 CU2+ MNH3 1 0.0000000E+00 0.0000000E+00 CU2+ MW 1 0.0000000E+00 0.0000000E+00 CU2+ CH0* 1 0.1032725E-02 0.1020158E-05 CU2+ CH1* 1 0.1178595E-02 0.4117714E-06 CU2+ CH2* 1 0.1760806E-02 0.4176990E-06 CU2+ CH3* 1 0.1953098E-02 0.3605595E-06 CU2+ C* 1 0.1136590E-02 0.2768385E-06 CU2+ CO* 1 0.1136590E-02 0.3713374E-06 CU2+ C*H1 1 0.1684753E-02 0.3519365E-06 CU2+ C*H2 1 0.2037127E-02 0.3898076E-06 CU2+ CH1R5 1 0.1137736E-02 0.4332484E-06 CU2+ CH2R5 1 0.1869375E-02 0.4050992E-06 CU2+ CHR55 1 0.1260395E-02 0.3473404E-06 CU2+ CHR56 1 0.1178595E-02 0.4618844E-06 CU2+ CH1R6 1 0.1137736E-02 0.4368279E-06 CU2+ CH2R6 1 0.1709497E-02 0.3660755E-06 CU2+ C*HR6 1 0.1684405E-02 0.3224485E-06 CU2+ O* 1 0.9726020E-03 0.4602375E-06 CU2+ OM* 1 0.9726020E-03 0.1255119E-05 CU2+ K+ 1 0.7755253E-03 0.7834094E-07 FE FE 1 0.0000000E+00 0.0000000E+00 FE ZN2+ 1 0.0000000E+00 0.0000000E+00 FE MG2+ 1 0.0000000E+00 0.0000000E+00 FE CA2+ 1 0.0000000E+00 0.0000000E+00 FE P 1 0.0000000E+00 0.0000000E+00 FE AR 1 0.0000000E+00 0.0000000E+00 FE F 1 0.0000000E+00 0.0000000E+00 FE CL 1 0.0000000E+00 0.0000000E+00 FE BR 1 0.0000000E+00 0.0000000E+00 FE CMET 1 0.0000000E+00 0.0000000E+00 FE OWT3 1 0.0000000E+00 0.0000000E+00 FE NA+ 1 0.0000000E+00 0.0000000E+00 FE CL- 1 0.0000000E+00 0.0000000E+00 FE CCHL 1 0.0000000E+00 0.0000000E+00 FE CLCHL 1 0.0000000E+00 0.0000000E+00 FE HCHL 1 0.0000000E+00 0.0000000E+00 FE SDMSO 1 0.0000000E+00 0.0000000E+00 FE CDMSO 1 0.0000000E+00 0.0000000E+00 FE ODMSO 1 0.0000000E+00 0.0000000E+00 FE CCL4 1 0.0000000E+00 0.0000000E+00 FE CLCL4 1 0.0000000E+00 0.0000000E+00 FE CH2r 1 0.0000000E+00 0.0000000E+00 FE CH0 1 0.0000000E+00 0.0000000E+00 FE MNH3 1 0.0000000E+00 0.0000000E+00 FE MW 1 0.0000000E+00 0.0000000E+00 FE CH0* 1 0.0000000E+00 0.0000000E+00 FE CH1* 1 0.0000000E+00 0.0000000E+00 FE CH2* 1 0.0000000E+00 0.0000000E+00 FE CH3* 1 0.0000000E+00 0.0000000E+00 FE C* 1 0.0000000E+00 0.0000000E+00 FE CO* 1 0.0000000E+00 0.0000000E+00 FE C*H1 1 0.0000000E+00 0.0000000E+00 FE C*H2 1 0.0000000E+00 0.0000000E+00 FE CH1R5 1 0.0000000E+00 0.0000000E+00 FE CH2R5 1 0.0000000E+00 0.0000000E+00 FE CHR55 1 0.0000000E+00 0.0000000E+00 FE CHR56 1 0.0000000E+00 0.0000000E+00 FE CH1R6 1 0.0000000E+00 0.0000000E+00 FE CH2R6 1 0.0000000E+00 0.0000000E+00 FE C*HR6 1 0.0000000E+00 0.0000000E+00 FE O* 1 0.0000000E+00 0.0000000E+00 FE OM* 1 0.0000000E+00 0.0000000E+00 FE K+ 1 0.0000000E+00 0.0000000E+00 ZN2+ ZN2+ 1 0.4182025E-03 0.9440066E-08 ZN2+ MG2+ 1 0.1652360E-03 0.5672201E-08 ZN2+ CA2+ 1 0.6482650E-03 0.6856582E-07 ZN2+ P 1 0.2482630E-02 0.4577207E-06 ZN2+ AR 1 0.1618617E-02 0.3048881E-06 ZN2+ F 1 0.7018440E-03 0.1192153E-06 ZN2+ CL 1 0.1914529E-02 0.3799928E-06 ZN2+ BR 1 0.7022530E-03 0.7862188E-06 ZN2+ CMET 1 0.1926594E-02 0.4436812E-06 ZN2+ OWT3 1 0.1020455E-02 0.1516182E-06 ZN2+ NA+ 1 0.1736000E-03 0.1408820E-07 ZN2+ CL- 1 0.2402875E-02 0.1004634E-05 ZN2+ CCHL 1 0.1048921E-02 0.1958746E-06 ZN2+ CLCHL 1 0.1863833E-02 0.3604733E-06 ZN2+ HCHL 1 0.1255630E-03 0.6371170E-08 ZN2+ SDMSO 1 0.2101647E-02 0.4504921E-06 ZN2+ CDMSO 1 0.1945592E-02 0.4532028E-06 ZN2+ ODMSO 1 0.9744834E-03 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0.8265969E-05 OWT3 CH0 1 0.2443104E-02 0.2236196E-04 OWT3 MNH3 1 0.0000000E+00 0.0000000E+00 OWT3 MW 1 0.0000000E+00 0.0000000E+00 OWT3 CH0* 1 0.2519950E-02 0.2223713E-04 OWT3 CH1* 1 0.2875887E-02 0.8975684E-05 OWT3 CH2* 1 0.4296540E-02 0.9104893E-05 OWT3 CH3* 1 0.4765749E-02 0.7859380E-05 OWT3 C* 1 0.2773392E-02 0.6034454E-05 OWT3 CO* 1 0.2773392E-02 0.8094314E-05 OWT3 C*H1 1 0.4110961E-02 0.7671419E-05 OWT3 C*H2 1 0.4970788E-02 0.8496922E-05 OWT3 CH1R5 1 0.2776186E-02 0.9443835E-05 OWT3 CH2R5 1 0.4561459E-02 0.8830245E-05 OWT3 CHR55 1 0.3075487E-02 0.7571234E-05 OWT3 CHR56 1 0.2875887E-02 0.1006803E-04 OWT3 CH1R6 1 0.2776186E-02 0.9521859E-05 OWT3 CH2R6 1 0.4171341E-02 0.7979617E-05 OWT3 C*HR6 1 0.4110113E-02 0.7028648E-05 OWT3 O* 1 0.2373244E-02 0.1755562E-05 OWT3 OM* 1 0.2373244E-02 0.2872880E-05 OWT3 K+ 1 0.1892358E-02 0.1707655E-05 NA+ NA+ 1 0.7206311E-04 0.2102500E-07 NA+ CL- 1 0.9974574E-03 0.1499300E-05 NA+ CCHL 1 0.4354178E-03 0.2923200E-06 NA+ CLCHL 1 0.7736959E-03 0.5379645E-06 NA+ HCHL 1 0.5212246E-04 0.9508230E-08 NA+ SDMSO 1 0.8724145E-03 0.6723070E-06 NA+ CDMSO 1 0.8076349E-03 0.6763524E-06 NA+ ODMSO 1 0.4045178E-03 0.1631250E-06 NA+ CCL4 1 0.4354178E-03 0.3997360E-06 NA+ CLCL4 1 0.7402492E-03 0.5181140E-06 NA+ CH2r 1 0.7269130E-03 0.7680650E-06 NA+ CH0 1 0.4156214E-03 0.2077850E-05 NA+ MNH3 1 0.0000000E+00 0.0000000E+00 NA+ MW 1 0.0000000E+00 0.0000000E+00 NA+ CH0* 1 0.4286945E-03 0.2066250E-05 NA+ CH1* 1 0.4892465E-03 0.8340110E-06 NA+ CH2* 1 0.7309283E-03 0.8460170E-06 NA+ CH3* 1 0.8107504E-03 0.7302853E-06 NA+ C* 1 0.4718101E-03 0.5607150E-06 NA+ CO* 1 0.4718101E-03 0.7521150E-06 NA+ C*H1 1 0.6993577E-03 0.7128200E-06 NA+ C*H2 1 0.8456317E-03 0.7895250E-06 NA+ CH1R5 1 0.4722855E-03 0.8775110E-06 NA+ CH2R5 1 0.7759964E-03 0.8204970E-06 NA+ CHR55 1 0.5232025E-03 0.7035110E-06 NA+ CHR56 1 0.4892465E-03 0.9355110E-06 NA+ CH1R6 1 0.4722855E-03 0.8847610E-06 NA+ CH2R6 1 0.7096294E-03 0.7414575E-06 NA+ C*HR6 1 0.6992135E-03 0.6530945E-06 NA+ O* 1 0.4037368E-03 0.1631250E-06 NA+ OM* 1 0.4037368E-03 0.4448600E-06 NA+ K+ 1 0.3219284E-03 0.1586735E-06 CL- CL- 1 0.1380625E-01 0.1069156E-03 CL- CCHL 1 0.6026810E-02 0.2084544E-04 CL- CLCHL 1 0.1070907E-01 0.3836243E-04 CL- HCHL 1 0.7214500E-03 0.6780351E-06 CL- SDMSO 1 0.1207548E-01 0.4794245E-04 CL- CDMSO 1 0.1117883E-01 0.4823093E-04 CL- ODMSO 1 0.5599110E-02 0.8963332E-05 CL- CCL4 1 0.6026810E-02 0.2850531E-04 CL- CLCL4 1 0.1024612E-01 0.3694689E-04 CL- CH2r 1 0.1006152E-01 0.5477098E-04 CL- CH0 1 0.5752800E-02 0.1481722E-03 CL- MNH3 1 0.0000000E+00 0.0000000E+00 CL- MW 1 0.0000000E+00 0.0000000E+00 CL- CH0* 1 0.5933750E-02 0.1473450E-03 CL- CH1* 1 0.6771878E-02 0.5947361E-04 CL- CH2* 1 0.1011710E-01 0.6032976E-04 CL- CH3* 1 0.1122195E-01 0.5207689E-04 CL- C* 1 0.6530533E-02 0.3998478E-04 CL- CO* 1 0.6530533E-02 0.5363358E-04 CL- C*H1 1 0.9680119E-02 0.5083144E-04 CL- C*H2 1 0.1170476E-01 0.5630129E-04 CL- CH1R5 1 0.6537113E-02 0.6257561E-04 CL- CH2R5 1 0.1074091E-01 0.5850992E-04 CL- CHR55 1 0.7241877E-02 0.5016761E-04 CL- CHR56 1 0.6771878E-02 0.6671161E-04 CL- CH1R6 1 0.6537113E-02 0.6309261E-04 CL- CH2R6 1 0.9822295E-02 0.5287359E-04 CL- C*HR6 1 0.9678123E-02 0.4657239E-04 CL- O* 1 0.5588300E-02 0.1163250E-04 CL- OM* 1 0.5588300E-02 0.1163250E-04 CL- K+ 1 0.4455952E-02 0.1131506E-04 CCHL CCHL 1 0.2630869E-02 0.4064256E-05 CCHL CLCHL 1 0.4675400E-02 0.7481300E-05 CCHL HCHL 1 0.3622000E-03 0.1745000E-06 CCHL SDMSO 1 0.5271279E-02 0.9347385E-05 CCHL CDMSO 1 0.4879869E-02 0.9403631E-05 CCHL ODMSO 1 0.2444166E-02 0.1747590E-05 CCHL CCL4 1 0.2630869E-02 0.5557709E-05 CCHL CLCL4 1 0.4472713E-02 0.7203571E-05 CCHL CH2r 1 0.4392134E-02 0.1067875E-04 CCHL CH0 1 0.2511256E-02 0.2888928E-04 CCHL MNH3 1 0.0000000E+00 0.0000000E+00 CCHL MW 1 0.0000000E+00 0.0000000E+00 CCHL CH0* 1 0.2590246E-02 0.2872800E-04 CCHL CH1* 1 0.2956112E-02 0.1159563E-04 CCHL CH2* 1 0.4416395E-02 0.1176255E-04 CCHL CH3* 1 0.4898693E-02 0.1015348E-04 CCHL C* 1 0.2850758E-02 0.7795872E-05 CCHL CO* 1 0.2850758E-02 0.1045699E-04 CCHL C*H1 1 0.4225640E-02 0.9910656E-05 CCHL C*H2 1 0.5109453E-02 0.1097712E-04 CCHL CH1R5 1 0.2853630E-02 0.1220043E-04 CCHL CH2R5 1 0.4688704E-02 0.1140774E-04 CCHL CHR55 1 0.3161280E-02 0.9781229E-05 CCHL CHR56 1 0.2956112E-02 0.1300683E-04 CCHL CH1R6 1 0.2853630E-02 0.1230123E-04 CCHL CH2R6 1 0.4287703E-02 0.1030882E-04 CCHL C*HR6 1 0.4224768E-02 0.9080265E-05 CCHL O* 1 0.2439447E-02 0.2268000E-05 CCHL OM* 1 0.2439447E-02 0.2268000E-05 CCHL K+ 1 0.1945146E-02 0.2206109E-05 CLCHL CLCHL 1 0.8306682E-02 0.1376484E-04 CLCHL HCHL 1 0.6493000E-03 0.3266000E-06 CLCHL SDMSO 1 0.9366561E-02 0.1720225E-04 CLCHL CDMSO 1 0.8671063E-02 0.1730576E-04 CLCHL ODMSO 1 0.4343051E-02 0.3216137E-05 CLCHL CCL4 1 0.4674804E-02 0.1022800E-04 CLCHL CLCL4 1 0.7947586E-02 0.1325693E-04 CLCHL CH2r 1 0.7804404E-02 0.1965240E-04 CLCHL CH0 1 0.4462264E-02 0.5316573E-04 CLCHL MNH3 1 0.0000000E+00 0.0000000E+00 CLCHL MW 1 0.0000000E+00 0.0000000E+00 CLCHL CH0* 1 0.4602621E-02 0.5286892E-04 CLCHL CH1* 1 0.5252729E-02 0.2133975E-04 CLCHL CH2* 1 0.7847513E-02 0.2164695E-04 CLCHL CH3* 1 0.8704512E-02 0.1868573E-04 CLCHL C* 1 0.5065525E-02 0.1434696E-04 CLCHL CO* 1 0.5065525E-02 0.1924429E-04 CLCHL C*H1 1 0.7508560E-02 0.1823885E-04 CLCHL C*H2 1 0.9079011E-02 0.2020149E-04 CLCHL CH1R5 1 0.5070630E-02 0.2245278E-04 CLCHL CH2R5 1 0.8331381E-02 0.2099397E-04 CLCHL CHR55 1 0.5617293E-02 0.1800066E-04 CLCHL CHR56 1 0.5252729E-02 0.2393682E-04 CLCHL CH1R6 1 0.5070630E-02 0.2263829E-04 CLCHL CH2R6 1 0.7618841E-02 0.1897160E-04 CLCHL C*HR6 1 0.7507011E-02 0.1671066E-04 CLCHL O* 1 0.4334666E-02 0.4173862E-05 CLCHL OM* 1 0.4334666E-02 0.4173862E-05 CLCHL K+ 1 0.3456340E-02 0.4059962E-05 HCHL HCHL 1 0.3769960E-04 0.4299950E-08 HCHL SDMSO 1 0.6310078E-03 0.3040404E-06 HCHL CDMSO 1 0.5841535E-03 0.3058699E-06 HCHL ODMSO 1 0.2925833E-03 0.5684348E-07 HCHL CCL4 1 0.3149329E-03 0.1807744E-06 HCHL CLCL4 1 0.5354141E-03 0.2343090E-06 HCHL CH2r 1 0.5257682E-03 0.3473455E-06 HCHL CH0 1 0.3006144E-03 0.9396754E-06 HCHL MNH3 1 0.0000000E+00 0.0000000E+00 HCHL MW 1 0.0000000E+00 0.0000000E+00 HCHL CH0* 1 0.3100700E-03 0.9344295E-06 HCHL CH1* 1 0.3538666E-03 0.3771685E-06 HCHL CH2* 1 0.5286724E-03 0.3825981E-06 HCHL CH3* 1 0.5864069E-03 0.3302602E-06 HCHL C* 1 0.3412551E-03 0.2535747E-06 HCHL CO* 1 0.3412551E-03 0.3401323E-06 HCHL C*H1 1 0.5058378E-03 0.3223618E-06 HCHL C*H2 1 0.6116361E-03 0.3570504E-06 HCHL CH1R5 1 0.3415989E-03 0.3968408E-06 HCHL CH2R5 1 0.5612697E-03 0.3710570E-06 HCHL CHR55 1 0.3784266E-03 0.3181519E-06 HCHL CHR56 1 0.3538666E-03 0.4230703E-06 HCHL CH1R6 1 0.3415989E-03 0.4001194E-06 HCHL CH2R6 1 0.5132672E-03 0.3353126E-06 HCHL C*HR6 1 0.5057334E-03 0.2953518E-06 HCHL O* 1 0.2920184E-03 0.7377075E-07 HCHL OM* 1 0.2920184E-03 0.7377075E-07 HCHL K+ 1 0.2328472E-03 0.7175763E-07 SDMSO SDMSO 1 0.1056167E-01 0.2149806E-04 SDMSO CDMSO 1 0.9782700E-02 0.2165230E-04 SDMSO ODMSO 1 0.5244200E-02 0.4609400E-05 SDMSO CCL4 1 0.5271279E-02 0.1278218E-04 SDMSO CLCL4 1 0.8961647E-02 0.1656750E-04 SDMSO CH2r 1 0.8800196E-02 0.2456007E-04 SDMSO CH0 1 0.5031619E-02 0.6644248E-04 SDMSO MNH3 1 0.0000000E+00 0.0000000E+00 SDMSO MW 1 0.0000000E+00 0.0000000E+00 SDMSO CH0* 1 0.5189885E-02 0.6607155E-04 SDMSO CH1* 1 0.5922944E-02 0.2666880E-04 SDMSO CH2* 1 0.8848805E-02 0.2705271E-04 SDMSO CH3* 1 0.9815152E-02 0.2335200E-04 SDMSO C* 1 0.5711854E-02 0.1792973E-04 SDMSO CO* 1 0.5711854E-02 0.2405004E-04 SDMSO C*H1 1 0.8466603E-02 0.2279353E-04 SDMSO C*H2 1 0.1023743E-01 0.2524629E-04 SDMSO CH1R5 1 0.5717609E-02 0.2805978E-04 SDMSO CH2R5 1 0.9394411E-02 0.2623666E-04 SDMSO CHR55 1 0.6334023E-02 0.2249586E-04 SDMSO CHR56 1 0.5922944E-02 0.2991442E-04 SDMSO CH1R6 1 0.5717609E-02 0.2829161E-04 SDMSO CH2R6 1 0.8590955E-02 0.2370926E-04 SDMSO C*HR6 1 0.8464857E-02 0.2088371E-04 SDMSO O* 1 0.4887741E-02 0.5216175E-05 SDMSO OM* 1 0.4887741E-02 0.5216175E-05 SDMSO K+ 1 0.3897347E-02 0.5073831E-05 CDMSO CDMSO 1 0.9051429E-02 0.2175756E-04 CDMSO ODMSO 1 0.4918700E-02 0.4759700E-05 CDMSO CCL4 1 0.4879869E-02 0.1285909E-04 CDMSO CLCL4 1 0.8296216E-02 0.1666719E-04 CDMSO CH2r 1 0.8146753E-02 0.2470786E-04 CDMSO CH0 1 0.4658005E-02 0.6684228E-04 CDMSO MNH3 1 0.0000000E+00 0.0000000E+00 CDMSO MW 1 0.0000000E+00 0.0000000E+00 CDMSO CH0* 1 0.4804519E-02 0.6646913E-04 CDMSO CH1* 1 0.5483146E-02 0.2682927E-04 CDMSO CH2* 1 0.8191753E-02 0.2721549E-04 CDMSO CH3* 1 0.9086344E-02 0.2349252E-04 CDMSO C* 1 0.5287730E-02 0.1803762E-04 CDMSO CO* 1 0.5287730E-02 0.2419476E-04 CDMSO C*H1 1 0.7837931E-02 0.2293068E-04 CDMSO C*H2 1 0.9477271E-02 0.2539820E-04 CDMSO CH1R5 1 0.5293058E-02 0.2822862E-04 CDMSO CH2R5 1 0.8696846E-02 0.2639454E-04 CDMSO CHR55 1 0.5863701E-02 0.2263122E-04 CDMSO CHR56 1 0.5483146E-02 0.3009442E-04 CDMSO CH1R6 1 0.5293058E-02 0.2846185E-04 CDMSO CH2R6 1 0.7953050E-02 0.2385192E-04 CDMSO C*HR6 1 0.7836314E-02 0.2100937E-04 CDMSO O* 1 0.4524811E-02 0.5247562E-05 CDMSO OM* 1 0.4524811E-02 0.5247562E-05 CDMSO K+ 1 0.3607956E-02 0.5104362E-05 ODMSO ODMSO 1 0.2270713E-02 0.7514462E-06 ODMSO CCL4 1 0.2444166E-02 0.2389760E-05 ODMSO CLCL4 1 0.4155302E-02 0.3097464E-05 ODMSO CH2r 1 0.4080441E-02 0.4591757E-05 ODMSO CH0 1 0.2333042E-02 0.1242210E-04 ODMSO MNH3 1 0.0000000E+00 0.0000000E+00 ODMSO MW 1 0.0000000E+00 0.0000000E+00 ODMSO CH0* 1 0.2406426E-02 0.1235275E-04 ODMSO CH1* 1 0.2746328E-02 0.4986005E-05 ODMSO CH2* 1 0.4102980E-02 0.5057781E-05 ODMSO CH3* 1 0.4551052E-02 0.4365897E-05 ODMSO C* 1 0.2648450E-02 0.3352148E-05 ODMSO CO* 1 0.2648450E-02 0.4496403E-05 ODMSO C*H1 1 0.3925762E-02 0.4261484E-05 ODMSO C*H2 1 0.4746854E-02 0.4720052E-05 ODMSO CH1R5 1 0.2651119E-02 0.5246063E-05 ODMSO CH2R5 1 0.4355965E-02 0.4905214E-05 ODMSO CHR55 1 0.2936936E-02 0.4205831E-05 ODMSO CHR56 1 0.2746328E-02 0.5592807E-05 ODMSO CH1R6 1 0.2651119E-02 0.5289406E-05 ODMSO CH2R6 1 0.3983421E-02 0.4432688E-05 ODMSO C*HR6 1 0.3924952E-02 0.3904424E-05 ODMSO O* 1 0.2266329E-02 0.9752174E-06 ODMSO OM* 1 0.2266329E-02 0.9752174E-06 ODMSO K+ 1 0.1807107E-02 0.1231087E-05 CCL4 CCL4 1 0.2630869E-02 0.7599946E-05 CCL4 CLCL4 1 0.4472713E-02 0.9850598E-05 CCL4 CH2r 1 0.4392134E-02 0.1460277E-04 CCL4 CH0 1 0.2511256E-02 0.3950494E-04 CCL4 MNH3 1 0.0000000E+00 0.0000000E+00 CCL4 MW 1 0.0000000E+00 0.0000000E+00 CCL4 CH0* 1 0.2590246E-02 0.3928440E-04 CCL4 CH1* 1 0.2956112E-02 0.1585656E-04 CCL4 CH2* 1 0.4416395E-02 0.1608482E-04 CCL4 CH3* 1 0.4898693E-02 0.1388449E-04 CCL4 C* 1 0.2850758E-02 0.1066055E-04 CCL4 CO* 1 0.2850758E-02 0.1429952E-04 CCL4 C*H1 1 0.4225640E-02 0.1355243E-04 CCL4 C*H2 1 0.5109453E-02 0.1501078E-04 CCL4 CH1R5 1 0.2853630E-02 0.1668360E-04 CCL4 CH2R5 1 0.4688704E-02 0.1559963E-04 CCL4 CHR55 1 0.3161280E-02 0.1337544E-04 CCL4 CHR56 1 0.2956112E-02 0.1778632E-04 CCL4 CH1R6 1 0.2853630E-02 0.1682144E-04 CCL4 CH2R6 1 0.4287703E-02 0.1409690E-04 CCL4 C*HR6 1 0.4224768E-02 0.1241690E-04 CCL4 O* 1 0.2439447E-02 0.3101400E-05 CCL4 OM* 1 0.2439447E-02 0.3101400E-05 CCL4 K+ 1 0.1945146E-02 0.3016766E-05 CLCL4 CLCL4 1 0.7604014E-02 0.1276776E-04 CLCL4 CH2r 1 0.7467022E-02 0.1892724E-04 CLCL4 CH0 1 0.4269361E-02 0.5120396E-04 CLCL4 MNH3 1 0.0000000E+00 0.0000000E+00 CLCL4 MW 1 0.0000000E+00 0.0000000E+00 CLCL4 CH0* 1 0.4403651E-02 0.5091810E-04 CLCL4 CH1* 1 0.5025655E-02 0.2055233E-04 CLCL4 CH2* 1 0.7508268E-02 0.2084819E-04 CLCL4 CH3* 1 0.8328218E-02 0.1799624E-04 CLCL4 C* 1 0.4846544E-02 0.1381756E-04 CLCL4 CO* 1 0.4846544E-02 0.1853419E-04 CLCL4 C*H1 1 0.7183967E-02 0.1756585E-04 CLCL4 C*H2 1 0.8686528E-02 0.1945607E-04 CLCL4 CH1R5 1 0.4851428E-02 0.2162429E-04 CLCL4 CH2R5 1 0.7971218E-02 0.2021931E-04 CLCL4 CHR55 1 0.5374459E-02 0.1733645E-04 CLCL4 CHR56 1 0.5025655E-02 0.2305357E-04 CLCL4 CH1R6 1 0.4851428E-02 0.2180295E-04 CLCL4 CH2R6 1 0.7289480E-02 0.1827156E-04 CLCL4 C*HR6 1 0.7182485E-02 0.1609405E-04 CLCL4 O* 1 0.4147280E-02 0.4019850E-05 CLCL4 OM* 1 0.4147280E-02 0.4019850E-05 CLCL4 K+ 1 0.3306924E-02 0.3910152E-05 CH2r CH2r 1 0.7332497E-02 0.2805821E-04 CH2r CH0 1 0.4192445E-02 0.7590601E-04 CH2r MNH3 1 0.0000000E+00 0.0000000E+00 CH2r MW 1 0.0000000E+00 0.0000000E+00 CH2r CH0* 1 0.4324315E-02 0.7548225E-04 CH2r CH1* 1 0.4935114E-02 0.3046728E-04 CH2r CH2* 1 0.7373000E-02 0.3090588E-04 CH2r CH3* 1 0.8178178E-02 0.2667808E-04 CH2r C* 1 0.4759230E-02 0.2048350E-04 CH2r CO* 1 0.4759230E-02 0.2747554E-04 CH2r C*H1 1 0.7054542E-02 0.2604005E-04 CH2r C*H2 1 0.8530033E-02 0.2884216E-04 CH2r CH1R5 1 0.4764025E-02 0.3205638E-04 CH2r CH2R5 1 0.7827610E-02 0.2997360E-04 CH2r CHR55 1 0.5277634E-02 0.2569998E-04 CH2r CHR56 1 0.4935114E-02 0.3417518E-04 CH2r CH1R6 1 0.4764025E-02 0.3232124E-04 CH2r CH2R6 1 0.7158154E-02 0.2708621E-04 CH2r C*HR6 1 0.7053087E-02 0.2385822E-04 CH2r O* 1 0.4072563E-02 0.5959125E-05 CH2r OM* 1 0.4072563E-02 0.5959125E-05 CH2r K+ 1 0.3247346E-02 0.5796507E-05 CH0 CH0 1 0.2397082E-02 0.2053489E-03 CH0 MNH3 1 0.0000000E+00 0.0000000E+00 CH0 MW 1 0.0000000E+00 0.0000000E+00 CH0 CH0* 1 0.2472480E-02 0.2042025E-03 CH0 CH1* 1 0.2821712E-02 0.8242329E-04 CH0 CH2* 1 0.4215603E-02 0.8360982E-04 CH0 CH3* 1 0.4675974E-02 0.7217233E-04 CH0 C* 1 0.2721148E-02 0.5541411E-04 CH0 CO* 1 0.2721148E-02 0.7432971E-04 CH0 C*H1 1 0.4033520E-02 0.7044628E-04 CH0 C*H2 1 0.4877151E-02 0.7802685E-04 CH0 CH1R5 1 0.2723890E-02 0.8672229E-04 CH0 CH2R5 1 0.4475532E-02 0.8108774E-04 CH0 CHR55 1 0.3017551E-02 0.6952629E-04 CH0 CHR56 1 0.2821712E-02 0.9245429E-04 CH0 CH1R6 1 0.2723890E-02 0.8743879E-04 CH0 CH2R6 1 0.4092762E-02 0.7327645E-04 CH0 C*HR6 1 0.4032689E-02 0.6454375E-04 CH0 O* 1 0.2328538E-02 0.1612125E-04 CH0 OM* 1 0.2328538E-02 0.1612125E-04 CH0 K+ 1 0.1856710E-02 0.1568132E-04 MNH3 MNH3 1 0.0000000E+00 0.0000000E+00 MNH3 MW 1 0.0000000E+00 0.0000000E+00 MNH3 CH0* 1 0.0000000E+00 0.0000000E+00 MNH3 CH1* 1 0.0000000E+00 0.0000000E+00 MNH3 CH2* 1 0.0000000E+00 0.0000000E+00 MNH3 CH3* 1 0.0000000E+00 0.0000000E+00 MNH3 C* 1 0.0000000E+00 0.0000000E+00 MNH3 CO* 1 0.0000000E+00 0.0000000E+00 MNH3 C*H1 1 0.0000000E+00 0.0000000E+00 MNH3 C*H2 1 0.0000000E+00 0.0000000E+00 MNH3 CH1R5 1 0.0000000E+00 0.0000000E+00 MNH3 CH2R5 1 0.0000000E+00 0.0000000E+00 MNH3 CHR55 1 0.0000000E+00 0.0000000E+00 MNH3 CHR56 1 0.0000000E+00 0.0000000E+00 MNH3 CH1R6 1 0.0000000E+00 0.0000000E+00 MNH3 CH2R6 1 0.0000000E+00 0.0000000E+00 MNH3 C*HR6 1 0.0000000E+00 0.0000000E+00 MNH3 O* 1 0.0000000E+00 0.0000000E+00 MNH3 OM* 1 0.0000000E+00 0.0000000E+00 MNH3 K+ 1 0.0000000E+00 0.0000000E+00 MW MW 1 0.0000000E+00 0.0000000E+00 MW CH0* 1 0.0000000E+00 0.0000000E+00 MW CH1* 1 0.0000000E+00 0.0000000E+00 MW CH2* 1 0.0000000E+00 0.0000000E+00 MW CH3* 1 0.0000000E+00 0.0000000E+00 MW C* 1 0.0000000E+00 0.0000000E+00 MW CO* 1 0.0000000E+00 0.0000000E+00 MW C*H1 1 0.0000000E+00 0.0000000E+00 MW C*H2 1 0.0000000E+00 0.0000000E+00 MW CH1R5 1 0.0000000E+00 0.0000000E+00 MW CH2R5 1 0.0000000E+00 0.0000000E+00 MW CHR55 1 0.0000000E+00 0.0000000E+00 MW CHR56 1 0.0000000E+00 0.0000000E+00 MW CH1R6 1 0.0000000E+00 0.0000000E+00 MW CH2R6 1 0.0000000E+00 0.0000000E+00 MW C*HR6 1 0.0000000E+00 0.0000000E+00 MW O* 1 0.0000000E+00 0.0000000E+00 MW OM* 1 0.0000000E+00 0.0000000E+00 MW K+ 1 0.0000000E+00 0.0000000E+00 CH0* CH0* 1 0.2550250E-02 0.2030625E-03 CH0* CH1* 1 0.2910467E-02 0.8196315E-04 CH0* CH2* 1 0.4348202E-02 0.8314305E-04 CH0* CH3* 1 0.4823053E-02 0.7176941E-04 CH0* C* 1 0.2806740E-02 0.5510475E-04 CH0* CO* 1 0.2806740E-02 0.7391475E-04 CH0* C*H1 1 0.4160392E-02 0.7005300E-04 CH0* C*H2 1 0.5030558E-02 0.7759125E-04 CH0* CH1R5 1 0.2809568E-02 0.8623816E-04 CH0* CH2R5 1 0.4616306E-02 0.8063505E-04 CH0* CHR55 1 0.3112467E-02 0.6913815E-04 CH0* CHR56 1 0.2910467E-02 0.9193815E-04 CH0* CH1R6 1 0.2809568E-02 0.8695065E-04 CH0* CH2R6 1 0.4221497E-02 0.7286738E-04 CH0* C*HR6 1 0.4159534E-02 0.6418343E-04 CH0* O* 1 0.2401780E-02 0.1603125E-04 CH0* OM* 1 0.2401780E-02 0.1603125E-04 CH0* K+ 1 0.1915112E-02 0.1559377E-04 CH1* CH1* 1 0.3321563E-02 0.3308320E-04 CH1* CH2* 1 0.4962374E-02 0.3355945E-04 CH1* CH3* 1 0.5504297E-02 0.2896865E-04 CH1* C* 1 0.3203185E-02 0.2224221E-04 CH1* CO* 1 0.3203185E-02 0.2983459E-04 CH1* C*H1 1 0.4748037E-02 0.2827585E-04 CH1* C*H2 1 0.5741111E-02 0.3131855E-04 CH1* CH1R5 1 0.3206412E-02 0.3480874E-04 CH1* CH2R5 1 0.5268348E-02 0.3254713E-04 CH1* CHR55 1 0.3552095E-02 0.2790658E-04 CH1* CHR56 1 0.3321563E-02 0.3710946E-04 CH1* CH1R6 1 0.3206412E-02 0.3509633E-04 CH1* CH2R6 1 0.4817773E-02 0.2941183E-04 CH1* C*HR6 1 0.4747058E-02 0.2590668E-04 CH1* O* 1 0.2741026E-02 0.6470775E-05 CH1* OM* 1 0.2741026E-02 0.6470775E-05 CH1* K+ 1 0.2185616E-02 0.6294194E-05 CH2* CH2* 1 0.7413727E-02 0.3404256E-04 CH2* CH3* 1 0.8223353E-02 0.2938567E-04 CH2* C* 1 0.4785519E-02 0.2256240E-04 CH2* CO* 1 0.4785519E-02 0.3026407E-04 CH2* C*H1 1 0.7093509E-02 0.2868289E-04 CH2* C*H2 1 0.8577150E-02 0.3176940E-04 CH2* CH1R5 1 0.4790341E-02 0.3530983E-04 CH2* CH2R5 1 0.7870847E-02 0.3301567E-04 CH2* CHR55 1 0.5306786E-02 0.2830831E-04 CH2* CHR56 1 0.4962374E-02 0.3764367E-04 CH2* CH1R6 1 0.4790341E-02 0.3560156E-04 CH2* CH2R6 1 0.7197694E-02 0.2983523E-04 CH2* C*HR6 1 0.7092046E-02 0.2627962E-04 CH2* O* 1 0.4095058E-02 0.6563925E-05 CH2* OM* 1 0.4095058E-02 0.6563925E-05 CH2* K+ 1 0.3265284E-02 0.6384802E-05 CH3* CH3* 1 0.9121396E-02 0.2536583E-04 CH3* C* 1 0.5308128E-02 0.1947595E-04 CH3* CO* 1 0.5308128E-02 0.2612407E-04 CH3* C*H1 1 0.7868166E-02 0.2475919E-04 CH3* C*H2 1 0.9513830E-02 0.2742347E-04 CH3* CH1R5 1 0.5313477E-02 0.3047959E-04 CH3* CH2R5 1 0.8730394E-02 0.2849926E-04 CH3* CHR55 1 0.5886321E-02 0.2443585E-04 CH3* CHR56 1 0.5504297E-02 0.3249417E-04 CH3* CH1R6 1 0.5313477E-02 0.3073141E-04 CH3* CH2R6 1 0.7983728E-02 0.2575389E-04 CH3* C*HR6 1 0.7866543E-02 0.2268468E-04 CH3* O* 1 0.4542265E-02 0.5666006E-05 CH3* OM* 1 0.4542265E-02 0.5666006E-05 CH3* K+ 1 0.3621874E-02 0.5511387E-05 C* C* 1 0.3089025E-02 0.1495369E-04 C* CO* 1 0.3089025E-02 0.2005813E-04 C* C*H1 1 0.4578820E-02 0.1901017E-04 C* C*H2 1 0.5536502E-02 0.2105582E-04 C* CH1R5 1 0.3092138E-02 0.2340231E-04 C* CH2R5 1 0.5080588E-02 0.2188181E-04 C* CHR55 1 0.3425500E-02 0.1876191E-04 C* CHR56 1 0.3203185E-02 0.2494911E-04 C* CH1R6 1 0.3092138E-02 0.2359566E-04 C* CH2R6 1 0.4646071E-02 0.1977391E-04 C* C*HR6 1 0.4577876E-02 0.1741735E-04 C* O* 1 0.2643337E-02 0.4350375E-05 C* OM* 1 0.2643337E-02 0.4350375E-05 C* K+ 1 0.2107722E-02 0.4231658E-05 CO* CO* 1 0.3089025E-02 0.2690497E-04 CO* C*H1 1 0.4578820E-02 0.2549929E-04 CO* C*H2 1 0.5536502E-02 0.2824321E-04 CO* CH1R5 1 0.3092138E-02 0.3139069E-04 CO* CH2R5 1 0.5080588E-02 0.2935116E-04 CO* CHR55 1 0.3425500E-02 0.2516629E-04 CO* CHR56 1 0.3203185E-02 0.3346549E-04 CO* CH1R6 1 0.3092138E-02 0.3165004E-04 CO* CH2R6 1 0.4646071E-02 0.2652373E-04 CO* C*HR6 1 0.4577876E-02 0.2336277E-04 CO* O* 1 0.2643337E-02 0.5835375E-05 CO* OM* 1 0.2643337E-02 0.5835375E-05 CO* K+ 1 0.2107722E-02 0.5676134E-05 C*H1 C*H1 1 0.6787123E-02 0.2416706E-04 C*H1 C*H2 1 0.8206682E-02 0.2676762E-04 C*H1 CH1R5 1 0.4583434E-02 0.2975065E-04 C*H1 CH2R5 1 0.7530886E-02 0.2781768E-04 C*H1 CHR55 1 0.5077573E-02 0.2385145E-04 C*H1 CHR56 1 0.4748037E-02 0.3171705E-04 C*H1 CH1R6 1 0.4583434E-02 0.2999645E-04 C*H1 CH2R6 1 0.6886808E-02 0.2513797E-04 C*H1 C*HR6 1 0.6785723E-02 0.2214216E-04 C*H1 O* 1 0.3918183E-02 0.5530500E-05 C*H1 OM* 1 0.3918183E-02 0.5530500E-05 C*H1 K+ 1 0.3124248E-02 0.5379579E-05 C*H2 C*H2 1 0.9923148E-02 0.2964802E-04 C*H2 CH1R5 1 0.5542081E-02 0.3295205E-04 C*H2 CH2R5 1 0.9106006E-02 0.3081108E-04 C*H2 CHR55 1 0.6139571E-02 0.2641805E-04 C*H2 CHR56 1 0.5741111E-02 0.3513005E-04 C*H2 CH1R6 1 0.5542081E-02 0.3322430E-04 C*H2 CH2R6 1 0.8327217E-02 0.2784301E-04 C*H2 C*HR6 1 0.8204989E-02 0.2452482E-04 C*H2 O* 1 0.4737689E-02 0.6125625E-05 C*H2 OM* 1 0.4737689E-02 0.6125625E-05 C*H2 K+ 1 0.3777700E-02 0.5958463E-05 CH1R5 CH1R5 1 0.3095253E-02 0.3662429E-04 CH1R5 CH2R5 1 0.5085707E-02 0.3424472E-04 CH1R5 CHR55 1 0.3428952E-02 0.2936212E-04 CH1R5 CHR56 1 0.3206412E-02 0.3904500E-04 CH1R5 CH1R6 1 0.3095253E-02 0.3692687E-04 CH1R5 CH2R6 1 0.4650753E-02 0.3094588E-04 CH1R5 C*HR6 1 0.4582488E-02 0.2725791E-04 CH1R5 O* 1 0.2646001E-02 0.6808275E-05 CH1R5 OM* 1 0.2646001E-02 0.6808275E-05 CH1R5 K+ 1 0.2109846E-02 0.6622485E-05 CH2R5 CH2R5 1 0.8356154E-02 0.3201975E-04 CH2R5 CHR55 1 0.5633996E-02 0.2745439E-04 CH2R5 CHR56 1 0.5268348E-02 0.3650815E-04 CH2R5 CH1R6 1 0.5085707E-02 0.3452765E-04 CH2R5 CH2R6 1 0.7641495E-02 0.2893525E-04 CH2R5 C*HR6 1 0.7529332E-02 0.2548690E-04 CH2R5 O* 1 0.4347554E-02 0.6365925E-05 CH2R5 OM* 1 0.4347554E-02 0.6365925E-05 CH2R5 K+ 1 0.3466617E-02 0.6192206E-05 CHR55 CHR55 1 0.3798626E-02 0.2353996E-04 CHR55 CHR56 1 0.3552095E-02 0.3130284E-04 CHR55 CH1R6 1 0.3428952E-02 0.2960471E-04 CHR55 CH2R6 1 0.5152149E-02 0.2480968E-04 CHR55 C*HR6 1 0.5076525E-02 0.2185299E-04 CHR55 O* 1 0.2931265E-02 0.5458275E-05 CHR55 OM* 1 0.2931265E-02 0.5458275E-05 CHR55 K+ 1 0.2337308E-02 0.5309324E-05 CHR56 CHR56 1 0.3321563E-02 0.4162572E-04 CHR56 CH1R6 1 0.3206412E-02 0.3936759E-04 CHR56 CH2R6 1 0.4817773E-02 0.3299128E-04 CHR56 C*HR6 1 0.4747058E-02 0.2905955E-04 CHR56 O* 1 0.2741026E-02 0.7258275E-05 CHR56 OM* 1 0.2741026E-02 0.7258275E-05 CHR56 K+ 1 0.2185616E-02 0.7060205E-05 CH1R6 CH1R6 1 0.3095253E-02 0.3723197E-04 CH1R6 CH2R6 1 0.4650753E-02 0.3120155E-04 CH1R6 C*HR6 1 0.4582488E-02 0.2748312E-04 CH1R6 O* 1 0.2646001E-02 0.6864525E-05 CH1R6 OM* 1 0.2646001E-02 0.6864525E-05 CH1R6 K+ 1 0.2109846E-02 0.6677200E-05 CH2R6 CH2R6 1 0.6987957E-02 0.2614788E-04 CH2R6 C*HR6 1 0.6885387E-02 0.2303172E-04 CH2R6 O* 1 0.3975731E-02 0.5752687E-05 CH2R6 OM* 1 0.3975731E-02 0.5752687E-05 CH2R6 K+ 1 0.3170135E-02 0.5595703E-05 C*HR6 C*HR6 1 0.6784323E-02 0.2028692E-04 C*HR6 O* 1 0.3917375E-02 0.5067112E-05 C*HR6 OM* 1 0.3917375E-02 0.5067112E-05 C*HR6 K+ 1 0.3123604E-02 0.4928836E-05 O* O* 1 0.2261953E-02 0.1265625E-05 O* OM* 1 0.2261953E-02 0.1265625E-05 O* K+ 1 0.1803618E-02 0.1231087E-05 OM* OM* 1 0.2261953E-02 0.1265625E-05 OM* K+ 1 0.1803618E-02 0.3357312E-05 K+ K+ 1 0.1438154E-02 0.1197492E-05 [ pairtypes ] ; i j func cs6 cs12 O O 1 0.2261953E-02 0.7414932E-06 O OM 1 0.2261953E-02 0.7414932E-06 O OA 1 0.2261953E-02 0.9687375E-06 O OW 1 0.2433170E-02 0.1397565E-05 O N 1 0.2347562E-02 0.1120291E-05 O NT 1 0.2347562E-02 0.1120291E-05 O NL 1 0.2347562E-02 0.1120291E-05 O NR 1 0.2347562E-02 0.1120291E-05 O NZ 1 0.2347562E-02 0.1120291E-05 O NE 1 0.2347562E-02 0.1120291E-05 O C 1 0.2300953E-02 0.1581841E-05 O CH1 1 0.2566338E-02 0.1664506E-05 O CH2 1 0.3268799E-02 0.1875476E-05 O CH3 1 0.3937017E-02 0.2114862E-05 O CH4 1 0.5459888E-02 0.5047768E-05 O CR1 1 0.3536086E-02 0.2485135E-05 O HC 1 0.4375520E-03 0.1059153E-06 O H 1 0.0000000E+00 0.0000000E+00 O DUM 1 0.0000000E+00 0.0000000E+00 O S 1 0.4752195E-02 0.3113738E-05 O CU1+ 1 0.9726020E-03 0.6164615E-07 O CU2+ 1 0.9726020E-03 0.6164615E-07 O FE 1 0.0000000E+00 0.0000000E+00 O ZN2+ 1 0.9726020E-03 0.8366447E-07 O MG2+ 1 0.3842848E-03 0.5027102E-07 O CA2+ 1 0.1507652E-02 0.6076783E-06 O P 1 0.5773784E-02 0.4056642E-05 O AR 1 0.3764374E-02 0.2702132E-05 O F 1 0.1632259E-02 0.7510514E-06 O CL 1 0.4452567E-02 0.3367762E-05 O BR 1 0.1633210E-02 0.6968021E-05 O CMET 1 0.4480627E-02 0.3932213E-05 O OWT3 1 0.2373244E-02 0.1343746E-05 O NA+ 1 0.4037368E-03 0.1248595E-06 O CL- 1 0.5588300E-02 0.8903773E-05 O CCHL 1 0.2734700E-02 0.1524147E-05 O CLCHL 1 0.4334666E-02 0.3194767E-05 O HCHL 1 0.2920184E-03 0.5646577E-07 O SDMSO 1 0.4887741E-02 0.3992576E-05 O CDMSO 1 0.4524811E-02 0.4016601E-05 O ODMSO 1 0.2266329E-02 0.7464531E-06 O CCL4 1 0.2439447E-02 0.2373881E-05 O CLCL4 1 0.4147280E-02 0.3076882E-05 O CH2r 1 0.3268799E-02 0.1875476E-05 O CH0 1 0.2300953E-02 0.1581841E-05 O MNH3 1 0.0000000E+00 0.0000000E+00 O MW 1 0.0000000E+00 0.0000000E+00 O CH0* 1 0.2300953E-02 0.1581841E-05 O CH1* 1 0.1067199E-02 0.1060617E-05 O CH2* 1 0.2463608E-02 0.1679145E-05 O CH3* 1 0.2734700E-02 0.1752338E-05 O C* 1 0.9345539E-03 0.8119570E-06 O CO* 1 0.9345539E-03 0.1177296E-05 O C*H1 1 0.2734700E-02 0.1524147E-05 O C*H2 1 0.2378000E-02 0.8611000E-06 O CH1R5 1 0.1067199E-02 0.1060617E-05 O CH2R5 1 0.2463608E-02 0.1679145E-05 O CHR55 1 0.1067199E-02 0.1060617E-05 O CHR56 1 0.1067199E-02 0.1060617E-05 O CH1R6 1 0.1067199E-02 0.1060617E-05 O CH2R6 1 0.2463608E-02 0.1679145E-05 O C*HR6 1 0.2734700E-02 0.1524147E-05 O O* 1 0.2261953E-02 0.7414932E-06 O OM* 1 0.2261953E-02 0.7414932E-06 O K+ 1 0.1803618E-02 0.9423017E-06 OM OM 1 0.2261953E-02 0.7414932E-06 OM OA 1 0.2261953E-02 0.9687375E-06 OM OW 1 0.2433170E-02 0.1397565E-05 OM N 1 0.2347562E-02 0.1120291E-05 OM NT 1 0.2347562E-02 0.1120291E-05 OM NL 1 0.2347562E-02 0.1120291E-05 OM NR 1 0.2347562E-02 0.1120291E-05 OM NZ 1 0.2347562E-02 0.1120291E-05 OM NE 1 0.2347562E-02 0.1120291E-05 OM C 1 0.2300953E-02 0.1581841E-05 OM CH1 1 0.2566338E-02 0.1664506E-05 OM CH2 1 0.3268799E-02 0.1875476E-05 OM CH3 1 0.3937017E-02 0.2114862E-05 OM CH4 1 0.5459888E-02 0.5047768E-05 OM CR1 1 0.3536086E-02 0.2485135E-05 OM HC 1 0.4375520E-03 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0.7595238E-07 NZ CA2+ 1 0.1564712E-02 0.9181157E-06 NZ P 1 0.5992304E-02 0.6129011E-05 NZ AR 1 0.3906844E-02 0.4082538E-05 NZ F 1 0.1694035E-02 0.1134732E-05 NZ CL 1 0.4621083E-02 0.5088211E-05 NZ BR 1 0.1695022E-02 0.1052769E-04 NZ CMET 1 0.4650205E-02 0.5941016E-05 NZ OWT3 1 0.2463064E-02 0.2030210E-05 NZ NA+ 1 0.4190170E-03 0.1886450E-06 NZ CL- 1 0.5799800E-02 0.1345234E-04 NZ CCHL 1 0.2838200E-02 0.2302770E-05 NZ CLCHL 1 0.4498720E-02 0.4826840E-05 NZ HCHL 1 0.3030704E-03 0.8531178E-07 NZ SDMSO 1 0.5072727E-02 0.6032217E-05 NZ CDMSO 1 0.4696061E-02 0.6068514E-05 NZ ODMSO 1 0.2352103E-02 0.1127785E-05 NZ CCL4 1 0.2531773E-02 0.3586597E-05 NZ CLCL4 1 0.4304241E-02 0.4648733E-05 NZ CH2r 1 0.3392513E-02 0.2833578E-05 NZ CH0 1 0.2388037E-02 0.2389937E-05 NZ MNH3 1 0.0000000E+00 0.0000000E+00 NZ MW 1 0.0000000E+00 0.0000000E+00 NZ CH0* 1 0.2388037E-02 0.2389937E-05 NZ CH1* 1 0.1107589E-02 0.1602442E-05 NZ CH2* 1 0.2556848E-02 0.2536950E-05 NZ CH3* 1 0.2838200E-02 0.2647535E-05 NZ C* 1 0.9699240E-03 0.1226752E-05 NZ CO* 1 0.9699240E-03 0.1778727E-05 NZ C*H1 1 0.2838200E-02 0.2302770E-05 NZ C*H2 1 0.2468000E-02 0.1301000E-05 NZ CH1R5 1 0.1107589E-02 0.1602442E-05 NZ CH2R5 1 0.2556848E-02 0.2536950E-05 NZ CHR55 1 0.1107589E-02 0.1602442E-05 NZ CHR56 1 0.1107589E-02 0.1602442E-05 NZ CH1R6 1 0.1107589E-02 0.1602442E-05 NZ CH2R6 1 0.2556848E-02 0.2536950E-05 NZ C*HR6 1 0.2838200E-02 0.2302770E-05 NZ O* 1 0.2347562E-02 0.1120291E-05 NZ OM* 1 0.2347562E-02 0.1120291E-05 NZ K+ 1 0.1871879E-02 0.1423684E-05 NE NE 1 0.2436409E-02 0.1692601E-05 NE C 1 0.2388037E-02 0.2389937E-05 NE CH1 1 0.2663465E-02 0.2514833E-05 NE CH2 1 0.3392513E-02 0.2833578E-05 NE CH3 1 0.4086021E-02 0.3195256E-05 NE CH4 1 0.5666528E-02 0.7626462E-05 NE CR1 1 0.3669916E-02 0.3754686E-05 NE HC 1 0.4541120E-03 0.1600230E-06 NE H 1 0.0000000E+00 0.0000000E+00 NE DUM 1 0.0000000E+00 0.0000000E+00 NE S 1 0.4932051E-02 0.4704416E-05 NE CU1+ 1 0.1009412E-02 0.9313860E-07 NE CU2+ 1 0.1009412E-02 0.9313860E-07 NE FE 1 0.0000000E+00 0.0000000E+00 NE ZN2+ 1 0.1009412E-02 0.1264052E-06 NE MG2+ 1 0.3988288E-03 0.7595238E-07 NE CA2+ 1 0.1564712E-02 0.9181157E-06 NE P 1 0.5992304E-02 0.6129011E-05 NE AR 1 0.3906844E-02 0.4082538E-05 NE F 1 0.1694035E-02 0.1134732E-05 NE CL 1 0.4621083E-02 0.5088211E-05 NE BR 1 0.1695022E-02 0.1052769E-04 NE CMET 1 0.4650205E-02 0.5941016E-05 NE OWT3 1 0.2463064E-02 0.2030210E-05 NE NA+ 1 0.4190170E-03 0.1886450E-06 NE CL- 1 0.5799800E-02 0.1345234E-04 NE CCHL 1 0.2838200E-02 0.2302770E-05 NE CLCHL 1 0.4498720E-02 0.4826840E-05 NE HCHL 1 0.3030704E-03 0.8531178E-07 NE SDMSO 1 0.5072727E-02 0.6032217E-05 NE CDMSO 1 0.4696061E-02 0.6068514E-05 NE ODMSO 1 0.2352103E-02 0.1127785E-05 NE CCL4 1 0.2531773E-02 0.3586597E-05 NE CLCL4 1 0.4304241E-02 0.4648733E-05 NE CH2r 1 0.3392513E-02 0.2833578E-05 NE CH0 1 0.2388037E-02 0.2389937E-05 NE MNH3 1 0.0000000E+00 0.0000000E+00 NE MW 1 0.0000000E+00 0.0000000E+00 NE CH0* 1 0.2388037E-02 0.2389937E-05 NE CH1* 1 0.1107589E-02 0.1602442E-05 NE CH2* 1 0.2556848E-02 0.2536950E-05 NE CH3* 1 0.2838200E-02 0.2647535E-05 NE C* 1 0.9699240E-03 0.1226752E-05 NE CO* 1 0.9699240E-03 0.1778727E-05 NE C*H1 1 0.2838200E-02 0.2302770E-05 NE C*H2 1 0.2468000E-02 0.1301000E-05 NE CH1R5 1 0.1107589E-02 0.1602442E-05 NE CH2R5 1 0.2556848E-02 0.2536950E-05 NE CHR55 1 0.1107589E-02 0.1602442E-05 NE CHR56 1 0.1107589E-02 0.1602442E-05 NE CH1R6 1 0.1107589E-02 0.1602442E-05 NE CH2R6 1 0.2556848E-02 0.2536950E-05 NE C*HR6 1 0.2838200E-02 0.2302770E-05 NE O* 1 0.2347562E-02 0.1120291E-05 NE OM* 1 0.2347562E-02 0.1120291E-05 NE K+ 1 0.1871879E-02 0.1423684E-05 C C 1 0.2340624E-02 0.3374569E-05 C CH1 1 0.2610585E-02 0.3550921E-05 C CH2 1 0.3325157E-02 0.4000986E-05 C CH3 1 0.4004897E-02 0.4511672E-05 C CH4 1 0.5554024E-02 0.1076849E-04 C CR1 1 0.3597053E-02 0.5301582E-05 C HC 1 0.4450960E-03 0.2259510E-06 C H 1 0.0000000E+00 0.0000000E+00 C DUM 1 0.0000000E+00 0.0000000E+00 C S 1 0.4834129E-02 0.6642592E-05 C CU1+ 1 0.9893710E-03 0.1315108E-06 C CU2+ 1 0.9893710E-03 0.1315108E-06 C FE 1 0.0000000E+00 0.0000000E+00 C ZN2+ 1 0.9893710E-03 0.1784829E-06 C MG2+ 1 0.3909104E-03 0.1072441E-06 C CA2+ 1 0.1533646E-02 0.1296371E-05 C P 1 0.5873332E-02 0.8654107E-05 C AR 1 0.3829277E-02 0.5764506E-05 C F 1 0.1660402E-02 0.1602231E-05 C CL 1 0.4529336E-02 0.7184507E-05 C BR 1 0.1661369E-02 0.1486500E-04 C CMET 1 0.4557880E-02 0.8388661E-05 C OWT3 1 0.2414162E-02 0.2866639E-05 C NA+ 1 0.4106978E-03 0.2663650E-06 C CL- 1 0.5684650E-02 0.1899458E-04 C CCHL 1 0.2781850E-02 0.3251490E-05 C CLCHL 1 0.4409402E-02 0.6815454E-05 C HCHL 1 0.2970532E-03 0.1204594E-06 C SDMSO 1 0.4972013E-02 0.8517434E-05 C CDMSO 1 0.4602824E-02 0.8568686E-05 C ODMSO 1 0.2305404E-02 0.1592422E-05 C CCL4 1 0.2481507E-02 0.5064242E-05 C CLCL4 1 0.4218784E-02 0.6563968E-05 C CH2r 1 0.3325157E-02 0.4000986E-05 C CH0 1 0.2340624E-02 0.3374569E-05 C MNH3 1 0.0000000E+00 0.0000000E+00 C MW 1 0.0000000E+00 0.0000000E+00 C CH0* 1 0.2340624E-02 0.3374569E-05 C CH1* 1 0.1085599E-02 0.2262633E-05 C CH2* 1 0.2506084E-02 0.3582150E-05 C CH3* 1 0.2781850E-02 0.3738295E-05 C C* 1 0.9506670E-03 0.1732162E-05 C CO* 1 0.9506670E-03 0.2511546E-05 C C*H1 1 0.2781850E-02 0.3251490E-05 C C*H2 1 0.2419000E-02 0.1837000E-05 C CH1R5 1 0.1085599E-02 0.2262633E-05 C CH2R5 1 0.2506084E-02 0.3582150E-05 C CHR55 1 0.1085599E-02 0.2262633E-05 C CHR56 1 0.1085599E-02 0.2262633E-05 C CH1R6 1 0.1085599E-02 0.2262633E-05 C CH2R6 1 0.2506084E-02 0.3582150E-05 C C*HR6 1 0.2781850E-02 0.3251490E-05 C O* 1 0.2300953E-02 0.1581841E-05 C OM* 1 0.2300953E-02 0.1581841E-05 C K+ 1 0.1834715E-02 0.2010229E-05 CH1 CH1 1 0.2911682E-02 0.3736489E-05 CH1 CH2 1 0.3708671E-02 0.4210074E-05 CH1 CH3 1 0.4466809E-02 0.4747448E-05 CH1 CH4 1 0.6194608E-02 0.1133125E-04 CH1 CR1 1 0.4011926E-02 0.5578638E-05 CH1 HC 1 0.4964320E-03 0.2377590E-06 CH1 H 1 0.0000000E+00 0.0000000E+00 CH1 DUM 1 0.0000000E+00 0.0000000E+00 CH1 S 1 0.5391683E-02 0.6989728E-05 CH1 CU1+ 1 0.1103482E-02 0.1383835E-06 CH1 CU2+ 1 0.1103482E-02 0.1383835E-06 CH1 FE 1 0.0000000E+00 0.0000000E+00 CH1 ZN2+ 1 0.1103482E-02 0.1878103E-06 CH1 MG2+ 1 0.4359968E-03 0.1128485E-06 CH1 CA2+ 1 0.1710532E-02 0.1364118E-05 CH1 P 1 0.6550744E-02 0.9106363E-05 CH1 AR 1 0.4270934E-02 0.6065754E-05 CH1 F 1 0.1851907E-02 0.1685963E-05 CH1 CL 1 0.5051735E-02 0.7559964E-05 CH1 BR 1 0.1852987E-02 0.1564184E-04 CH1 CMET 1 0.5083572E-02 0.8827044E-05 CH1 OWT3 1 0.2692604E-02 0.3016446E-05 CH1 NA+ 1 0.4580664E-03 0.2802850E-06 CH1 CL- 1 0.6340300E-02 0.1998722E-04 CH1 CCHL 1 0.3102700E-02 0.3421410E-05 CH1 CLCHL 1 0.4917969E-02 0.7171624E-05 CH1 HCHL 1 0.3313144E-03 0.1267545E-06 CH1 SDMSO 1 0.5545469E-02 0.8962548E-05 CH1 CDMSO 1 0.5133700E-02 0.9016479E-05 CH1 ODMSO 1 0.2571302E-02 0.1675640E-05 CH1 CCL4 1 0.2767716E-02 0.5328895E-05 CH1 CLCL4 1 0.4705366E-02 0.6906996E-05 CH1 CH2r 1 0.3708671E-02 0.4210074E-05 CH1 CH0 1 0.2610585E-02 0.3550921E-05 CH1 MNH3 1 0.0000000E+00 0.0000000E+00 CH1 MW 1 0.0000000E+00 0.0000000E+00 CH1 CH0* 1 0.2610585E-02 0.3550921E-05 CH1 CH1* 1 0.1210808E-02 0.2380876E-05 CH1 CH2* 1 0.2795128E-02 0.3769350E-05 CH1 CH3* 1 0.3102700E-02 0.3933655E-05 CH1 C* 1 0.1060314E-02 0.1822684E-05 CH1 CO* 1 0.1060314E-02 0.2642798E-05 CH1 C*H1 1 0.3102700E-02 0.3421410E-05 CH1 C*H2 1 0.2698000E-02 0.1933000E-05 CH1 CH1R5 1 0.1210808E-02 0.2380876E-05 CH1 CH2R5 1 0.2795128E-02 0.3769350E-05 CH1 CHR55 1 0.1210808E-02 0.2380876E-05 CH1 CHR56 1 0.1210808E-02 0.2380876E-05 CH1 CH1R6 1 0.1210808E-02 0.2380876E-05 CH1 CH2R6 1 0.2795128E-02 0.3769350E-05 CH1 C*HR6 1 0.3102700E-02 0.3421410E-05 CH1 O* 1 0.2566338E-02 0.1664506E-05 CH1 OM* 1 0.2566338E-02 0.1664506E-05 CH1 K+ 1 0.2046325E-02 0.2115282E-05 CH2 CH2 1 0.4723812E-02 0.4743684E-05 CH2 CH3 1 0.5689469E-02 0.5349168E-05 CH2 CH4 1 0.7890204E-02 0.1276744E-04 CH2 CR1 1 0.5110075E-02 0.6285708E-05 CH2 HC 1 0.6323160E-03 0.2678940E-06 CH2 H 1 0.0000000E+00 0.0000000E+00 CH2 DUM 1 0.0000000E+00 0.0000000E+00 CH2 S 1 0.6867501E-02 0.7875648E-05 CH2 CU1+ 1 0.1405528E-02 0.1559230E-06 CH2 CU2+ 1 0.1405528E-02 0.1559230E-06 CH2 FE 1 0.0000000E+00 0.0000000E+00 CH2 ZN2+ 1 0.1405528E-02 0.2116145E-06 CH2 MG2+ 1 0.5553384E-03 0.1271516E-06 CH2 CA2+ 1 0.2178741E-02 0.1537015E-05 CH2 P 1 0.8343821E-02 0.1026056E-04 CH2 AR 1 0.5439979E-02 0.6834564E-05 CH2 F 1 0.2358814E-02 0.1899652E-05 CH2 CL 1 0.6434503E-02 0.8518159E-05 CH2 BR 1 0.2360188E-02 0.1762438E-04 CH2 CMET 1 0.6475053E-02 0.9945838E-05 CH2 OWT3 1 0.3429627E-02 0.3398769E-05 CH2 NA+ 1 0.5834489E-03 0.3158100E-06 CH2 CL- 1 0.8075775E-02 0.2252052E-04 CH2 CCHL 1 0.3951975E-02 0.3855060E-05 CH2 CLCHL 1 0.6264121E-02 0.8080598E-05 CH2 HCHL 1 0.4220022E-03 0.1428202E-06 CH2 SDMSO 1 0.7063382E-02 0.1009852E-04 CH2 CDMSO 1 0.6538903E-02 0.1015928E-04 CH2 ODMSO 1 0.3275122E-02 0.1888021E-05 CH2 CCL4 1 0.3525299E-02 0.6004311E-05 CH2 CLCL4 1 0.5993324E-02 0.7782430E-05 CH2 CH2r 1 0.4723812E-02 0.4743684E-05 CH2 CH0 1 0.3325157E-02 0.4000986E-05 CH2 MNH3 1 0.0000000E+00 0.0000000E+00 CH2 MW 1 0.0000000E+00 0.0000000E+00 CH2 CH0* 1 0.3325157E-02 0.4000986E-05 CH2 CH1* 1 0.1542232E-02 0.2682643E-05 CH2 CH2* 1 0.3560214E-02 0.4247100E-05 CH2 CH3* 1 0.3951975E-02 0.4432230E-05 CH2 C* 1 0.1350544E-02 0.2053702E-05 CH2 CO* 1 0.1350544E-02 0.2977762E-05 CH2 C*H1 1 0.3951975E-02 0.3855060E-05 CH2 C*H2 1 0.3436500E-02 0.2178000E-05 CH2 CH1R5 1 0.1542232E-02 0.2682643E-05 CH2 CH2R5 1 0.3560214E-02 0.4247100E-05 CH2 CHR55 1 0.1542232E-02 0.2682643E-05 CH2 CHR56 1 0.1542232E-02 0.2682643E-05 CH2 CH1R6 1 0.1542232E-02 0.2682643E-05 CH2 CH2R6 1 0.3560214E-02 0.4247100E-05 CH2 C*HR6 1 0.3951975E-02 0.3855060E-05 CH2 O* 1 0.3268799E-02 0.1875476E-05 CH2 OM* 1 0.3268799E-02 0.1875476E-05 CH2 K+ 1 0.2606448E-02 0.2383385E-05 CH3 CH3 1 0.6852529E-02 0.6031936E-05 CH3 CH4 1 0.9503144E-02 0.1439707E-04 CH3 CR1 1 0.6154693E-02 0.7088016E-05 CH3 HC 1 0.7615761E-03 0.3020880E-06 CH3 H 1 0.0000000E+00 0.0000000E+00 CH3 DUM 1 0.0000000E+00 0.0000000E+00 CH3 S 1 0.8271378E-02 0.8880897E-05 CH3 CU1+ 1 0.1692851E-02 0.1758251E-06 CH3 CU2+ 1 0.1692851E-02 0.1758251E-06 CH3 FE 1 0.0000000E+00 0.0000000E+00 CH3 ZN2+ 1 0.1692851E-02 0.2386250E-06 CH3 MG2+ 1 0.6688624E-03 0.1433813E-06 CH3 CA2+ 1 0.2624126E-02 0.1733199E-05 CH3 P 1 0.1004949E-01 0.1157022E-04 CH3 AR 1 0.6552037E-02 0.7706928E-05 CH3 F 1 0.2841010E-02 0.2142123E-05 CH3 CL 1 0.7749864E-02 0.9605416E-05 CH3 BR 1 0.2842665E-02 0.1987395E-04 CH3 CMET 1 0.7798704E-02 0.1121532E-04 CH3 OWT3 1 0.4130722E-02 0.3832588E-05 CH3 NA+ 1 0.7027194E-03 0.3561200E-06 CH3 CL- 1 0.9726650E-02 0.2539504E-04 CH3 CCHL 1 0.4759850E-02 0.4347120E-05 CH3 CLCHL 1 0.7544653E-02 0.9112006E-05 CH3 HCHL 1 0.5082692E-03 0.1610498E-06 CH3 SDMSO 1 0.8507301E-02 0.1138749E-04 CH3 CDMSO 1 0.7875606E-02 0.1145601E-04 CH3 ODMSO 1 0.3944633E-02 0.2129008E-05 CH3 CCL4 1 0.4245952E-02 0.6770701E-05 CH3 CLCL4 1 0.7218499E-02 0.8775779E-05 CH3 CH2r 1 0.5689469E-02 0.5349168E-05 CH3 CH0 1 0.4004897E-02 0.4511672E-05 CH3 MNH3 1 0.0000000E+00 0.0000000E+00 CH3 MW 1 0.0000000E+00 0.0000000E+00 CH3 CH0* 1 0.4004897E-02 0.4511672E-05 CH3 CH1* 1 0.1857500E-02 0.3025055E-05 CH3 CH2* 1 0.4288004E-02 0.4789200E-05 CH3 CH3* 1 0.4759850E-02 0.4997960E-05 CH3 C* 1 0.1626627E-02 0.2315836E-05 CH3 CO* 1 0.1626627E-02 0.3357844E-05 CH3 C*H1 1 0.4759850E-02 0.4347120E-05 CH3 C*H2 1 0.4139000E-02 0.2456000E-05 CH3 CH1R5 1 0.1857500E-02 0.3025055E-05 CH3 CH2R5 1 0.4288004E-02 0.4789200E-05 CH3 CHR55 1 0.1857500E-02 0.3025055E-05 CH3 CHR56 1 0.1857500E-02 0.3025055E-05 CH3 CH1R6 1 0.1857500E-02 0.3025055E-05 CH3 CH2R6 1 0.4288004E-02 0.4789200E-05 CH3 C*HR6 1 0.4759850E-02 0.4347120E-05 CH3 O* 1 0.3937017E-02 0.2114862E-05 CH3 OM* 1 0.3937017E-02 0.2114862E-05 CH3 K+ 1 0.3139266E-02 0.2687601E-05 CH4 CH4 1 0.1317904E-01 0.3436304E-04 CH4 CR1 1 0.8535380E-02 0.1691773E-04 CH4 HC 1 0.1056160E-02 0.7210260E-06 CH4 H 1 0.0000000E+00 0.0000000E+00 CH4 DUM 1 0.0000000E+00 0.0000000E+00 CH4 S 1 0.1147082E-01 0.2119699E-04 CH4 CU1+ 1 0.2347660E-02 0.4196606E-06 CH4 CU2+ 1 0.2347660E-02 0.4196606E-06 CH4 FE 1 0.0000000E+00 0.0000000E+00 CH4 ZN2+ 1 0.2347660E-02 0.5695519E-06 CH4 MG2+ 1 0.9275840E-03 0.3422236E-06 CH4 CA2+ 1 0.3639160E-02 0.4136813E-05 CH4 P 1 0.1393672E-01 0.2761588E-04 CH4 AR 1 0.9086420E-02 0.1839496E-04 CH4 F 1 0.3939936E-02 0.5112836E-05 CH4 CL 1 0.1074758E-01 0.2292628E-04 CH4 BR 1 0.3942232E-02 0.4743530E-04 CH4 CMET 1 0.1081531E-01 0.2676882E-04 CH4 OWT3 1 0.5728520E-02 0.9147651E-05 CH4 NA+ 1 0.9745372E-03 0.8499900E-06 CH4 CL- 1 0.1348900E-01 0.6061308E-04 CH4 CCHL 1 0.6601000E-02 0.1037574E-04 CH4 CLCHL 1 0.1046299E-01 0.2174860E-04 CH4 HCHL 1 0.7048720E-03 0.3843948E-06 CH4 SDMSO 1 0.1179800E-01 0.2717975E-04 CH4 CDMSO 1 0.1092196E-01 0.2734330E-04 CH4 ODMSO 1 0.5470450E-02 0.5081533E-05 CH4 CCL4 1 0.5888321E-02 0.1616036E-04 CH4 CLCL4 1 0.1001067E-01 0.2094610E-04 CH4 CH2r 1 0.7890204E-02 0.1276744E-04 CH4 CH0 1 0.5554024E-02 0.1076849E-04 CH4 MNH3 1 0.0000000E+00 0.0000000E+00 CH4 MW 1 0.0000000E+00 0.0000000E+00 CH4 CH0* 1 0.5554024E-02 0.1076849E-04 CH4 CH1* 1 0.2575997E-02 0.7220225E-05 CH4 CH2* 1 0.5946640E-02 0.1143090E-04 CH4 CH3* 1 0.6601000E-02 0.1192917E-04 CH4 C* 1 0.2255820E-02 0.5527455E-05 CH4 CO* 1 0.2255820E-02 0.8014526E-05 CH4 C*H1 1 0.6601000E-02 0.1037574E-04 CH4 C*H2 1 0.5740000E-02 0.5862000E-05 CH4 CH1R5 1 0.2575997E-02 0.7220225E-05 CH4 CH2R5 1 0.5946640E-02 0.1143090E-04 CH4 CHR55 1 0.2575997E-02 0.7220225E-05 CH4 CHR56 1 0.2575997E-02 0.7220225E-05 CH4 CH1R6 1 0.2575997E-02 0.7220225E-05 CH4 CH2R6 1 0.5946640E-02 0.1143090E-04 CH4 C*HR6 1 0.6601000E-02 0.1037574E-04 CH4 O* 1 0.5459888E-02 0.5047768E-05 CH4 OM* 1 0.5459888E-02 0.5047768E-05 CH4 K+ 1 0.4353561E-02 0.6414786E-05 CR1 CR1 1 0.5527922E-02 0.8328997E-05 CR1 HC 1 0.6840200E-03 0.3549780E-06 CR1 H 1 0.0000000E+00 0.0000000E+00 CR1 DUM 1 0.0000000E+00 0.0000000E+00 CR1 S 1 0.7429052E-02 0.1043578E-04 CR1 CU1+ 1 0.1520457E-02 0.2066087E-06 CR1 CU2+ 1 0.1520457E-02 0.2066087E-06 CR1 FE 1 0.0000000E+00 0.0000000E+00 CR1 ZN2+ 1 0.1520457E-02 0.2804038E-06 CR1 MG2+ 1 0.6007480E-03 0.1684847E-06 CR1 CA2+ 1 0.2356895E-02 0.2036650E-05 CR1 P 1 0.9026090E-02 0.1359595E-04 CR1 AR 1 0.5884802E-02 0.9056268E-05 CR1 F 1 0.2551692E-02 0.2517169E-05 CR1 CL 1 0.6960647E-02 0.1128715E-04 CR1 BR 1 0.2553179E-02 0.2335351E-04 CR1 CMET 1 0.7004513E-02 0.1317892E-04 CR1 OWT3 1 0.3710065E-02 0.4503603E-05 CR1 NA+ 1 0.6311571E-03 0.4184700E-06 CR1 CL- 1 0.8736125E-02 0.2984124E-04 CR1 CCHL 1 0.4275125E-02 0.5108220E-05 CR1 CLCHL 1 0.6776333E-02 0.1070735E-04 CR1 HCHL 1 0.4565090E-03 0.1892466E-06 CR1 SDMSO 1 0.7640949E-02 0.1338123E-04 CR1 CDMSO 1 0.7073584E-02 0.1346175E-04 CR1 ODMSO 1 0.3542926E-02 0.2501758E-05 CR1 CCL4 1 0.3813560E-02 0.7956125E-05 CR1 CLCL4 1 0.6483394E-02 0.1031226E-04 CR1 CH2r 1 0.5110075E-02 0.6285708E-05 CR1 CH0 1 0.3597053E-02 0.5301582E-05 CR1 MNH3 1 0.0000000E+00 0.0000000E+00 CR1 MW 1 0.0000000E+00 0.0000000E+00 CR1 CH0* 1 0.3597053E-02 0.5301582E-05 CR1 CH1* 1 0.1668340E-02 0.3554686E-05 CR1 CH2* 1 0.3851330E-02 0.5627700E-05 CR1 CH3* 1 0.4275125E-02 0.5873010E-05 CR1 C* 1 0.1460977E-02 0.2721296E-05 CR1 CO* 1 0.1460977E-02 0.3945740E-05 CR1 C*H1 1 0.4275125E-02 0.5108220E-05 CR1 C*H2 1 0.3717500E-02 0.2886000E-05 CR1 CH1R5 1 0.1668340E-02 0.3554686E-05 CR1 CH2R5 1 0.3851330E-02 0.5627700E-05 CR1 CHR55 1 0.1668340E-02 0.3554686E-05 CR1 CHR56 1 0.1668340E-02 0.3554686E-05 CR1 CH1R6 1 0.1668340E-02 0.3554686E-05 CR1 CH2R6 1 0.3851330E-02 0.5627700E-05 CR1 C*HR6 1 0.4275125E-02 0.5108220E-05 CR1 O* 1 0.3536086E-02 0.2485135E-05 CR1 OM* 1 0.3536086E-02 0.2485135E-05 CR1 K+ 1 0.2819575E-02 0.3158150E-05 HC HC 1 0.8464001E-04 0.1512900E-07 HC H 1 0.0000000E+00 0.0000000E+00 HC DUM 1 0.0000000E+00 0.0000000E+00 HC S 1 0.9192640E-03 0.4447680E-06 HC CU1+ 1 0.1881400E-03 0.8805570E-08 HC CU2+ 1 0.1881400E-03 0.8805570E-08 HC FE 1 0.0000000E+00 0.0000000E+00 HC ZN2+ 1 0.1881400E-03 0.1195068E-07 HC MG2+ 1 0.7433600E-04 0.7180740E-08 HC CA2+ 1 0.2916400E-03 0.8680111E-07 HC P 1 0.1116880E-02 0.5794530E-06 HC AR 1 0.7281800E-03 0.3859740E-06 HC F 1 0.3157440E-03 0.1072806E-06 HC CL 1 0.8613041E-03 0.4810531E-06 HC BR 1 0.3159280E-03 0.9953161E-06 HC CMET 1 0.8667320E-03 0.5616795E-06 HC OWT3 1 0.4590800E-03 0.1919415E-06 HC NA+ 1 0.7809880E-04 0.1783500E-07 HC CL- 1 0.1081000E-02 0.1271820E-05 HC CCHL 1 0.5290000E-03 0.2177100E-06 HC CLCHL 1 0.8384972E-03 0.4563423E-06 HC HCHL 1 0.5648800E-04 0.8065602E-08 HC SDMSO 1 0.9454840E-03 0.5703018E-06 HC CDMSO 1 0.8752788E-03 0.5737335E-06 HC ODMSO 1 0.4383984E-03 0.1066238E-06 HC CCL4 1 0.4718864E-03 0.3390864E-06 HC CLCL4 1 0.8022492E-03 0.4395036E-06 HC CH2r 1 0.6323160E-03 0.2678940E-06 HC CH0 1 0.4450960E-03 0.2259510E-06 HC MNH3 1 0.0000000E+00 0.0000000E+00 HC MW 1 0.0000000E+00 0.0000000E+00 HC CH0* 1 0.4450960E-03 0.2259510E-06 HC CH1* 1 0.2064388E-03 0.1514991E-06 HC CH2* 1 0.4765600E-03 0.2398500E-06 HC CH3* 1 0.5290000E-03 0.2503050E-06 HC C* 1 0.1807800E-03 0.1159804E-06 HC CO* 1 0.1807800E-03 0.1681656E-06 HC C*H1 1 0.5290000E-03 0.2177100E-06 HC C*H2 1 0.4600000E-03 0.1230000E-06 HC CH1R5 1 0.2064388E-03 0.1514991E-06 HC CH2R5 1 0.4765600E-03 0.2398500E-06 HC CHR55 1 0.2064388E-03 0.1514991E-06 HC CHR56 1 0.2064388E-03 0.1514991E-06 HC CH1R6 1 0.2064388E-03 0.1514991E-06 HC CH2R6 1 0.4765600E-03 0.2398500E-06 HC C*HR6 1 0.5290000E-03 0.2177100E-06 HC O* 1 0.4375520E-03 0.1059153E-06 HC OM* 1 0.4375520E-03 0.1059153E-06 HC K+ 1 0.3488916E-03 0.1345989E-06 H H 1 0.0000000E+00 0.0000000E+00 H DUM 1 0.0000000E+00 0.0000000E+00 H S 1 0.0000000E+00 0.0000000E+00 H CU1+ 1 0.0000000E+00 0.0000000E+00 H CU2+ 1 0.0000000E+00 0.0000000E+00 H FE 1 0.0000000E+00 0.0000000E+00 H ZN2+ 1 0.0000000E+00 0.0000000E+00 H MG2+ 1 0.0000000E+00 0.0000000E+00 H CA2+ 1 0.0000000E+00 0.0000000E+00 H P 1 0.0000000E+00 0.0000000E+00 H AR 1 0.0000000E+00 0.0000000E+00 H F 1 0.0000000E+00 0.0000000E+00 H CL 1 0.0000000E+00 0.0000000E+00 H BR 1 0.0000000E+00 0.0000000E+00 H CMET 1 0.0000000E+00 0.0000000E+00 H OWT3 1 0.0000000E+00 0.0000000E+00 H NA+ 1 0.0000000E+00 0.0000000E+00 H CL- 1 0.0000000E+00 0.0000000E+00 H CCHL 1 0.0000000E+00 0.0000000E+00 H CLCHL 1 0.0000000E+00 0.0000000E+00 H HCHL 1 0.0000000E+00 0.0000000E+00 H SDMSO 1 0.0000000E+00 0.0000000E+00 H CDMSO 1 0.0000000E+00 0.0000000E+00 H ODMSO 1 0.0000000E+00 0.0000000E+00 H CCL4 1 0.0000000E+00 0.0000000E+00 H CLCL4 1 0.0000000E+00 0.0000000E+00 H CH2r 1 0.0000000E+00 0.0000000E+00 H CH0 1 0.0000000E+00 0.0000000E+00 H MNH3 1 0.0000000E+00 0.0000000E+00 H MW 1 0.0000000E+00 0.0000000E+00 H CH0* 1 0.0000000E+00 0.0000000E+00 H CH1* 1 0.0000000E+00 0.0000000E+00 H CH2* 1 0.0000000E+00 0.0000000E+00 H CH3* 1 0.0000000E+00 0.0000000E+00 H C* 1 0.0000000E+00 0.0000000E+00 H CO* 1 0.0000000E+00 0.0000000E+00 H C*H1 1 0.0000000E+00 0.0000000E+00 H C*H2 1 0.0000000E+00 0.0000000E+00 H CH1R5 1 0.0000000E+00 0.0000000E+00 H CH2R5 1 0.0000000E+00 0.0000000E+00 H CHR55 1 0.0000000E+00 0.0000000E+00 H CHR56 1 0.0000000E+00 0.0000000E+00 H CH1R6 1 0.0000000E+00 0.0000000E+00 H CH2R6 1 0.0000000E+00 0.0000000E+00 H C*HR6 1 0.0000000E+00 0.0000000E+00 H O* 1 0.0000000E+00 0.0000000E+00 H OM* 1 0.0000000E+00 0.0000000E+00 H K+ 1 0.0000000E+00 0.0000000E+00 DUM DUM 1 0.0000000E+00 0.0000000E+00 DUM S 1 0.0000000E+00 0.0000000E+00 DUM CU1+ 1 0.0000000E+00 0.0000000E+00 DUM CU2+ 1 0.0000000E+00 0.0000000E+00 DUM FE 1 0.0000000E+00 0.0000000E+00 DUM ZN2+ 1 0.0000000E+00 0.0000000E+00 DUM MG2+ 1 0.0000000E+00 0.0000000E+00 DUM CA2+ 1 0.0000000E+00 0.0000000E+00 DUM P 1 0.0000000E+00 0.0000000E+00 DUM AR 1 0.0000000E+00 0.0000000E+00 DUM F 1 0.0000000E+00 0.0000000E+00 DUM CL 1 0.0000000E+00 0.0000000E+00 DUM BR 1 0.0000000E+00 0.0000000E+00 DUM CMET 1 0.0000000E+00 0.0000000E+00 DUM OWT3 1 0.0000000E+00 0.0000000E+00 DUM NA+ 1 0.0000000E+00 0.0000000E+00 DUM CL- 1 0.0000000E+00 0.0000000E+00 DUM CCHL 1 0.0000000E+00 0.0000000E+00 DUM CLCHL 1 0.0000000E+00 0.0000000E+00 DUM HCHL 1 0.0000000E+00 0.0000000E+00 DUM SDMSO 1 0.0000000E+00 0.0000000E+00 DUM CDMSO 1 0.0000000E+00 0.0000000E+00 DUM ODMSO 1 0.0000000E+00 0.0000000E+00 DUM CCL4 1 0.0000000E+00 0.0000000E+00 DUM CLCL4 1 0.0000000E+00 0.0000000E+00 DUM CH2r 1 0.0000000E+00 0.0000000E+00 DUM CH0 1 0.0000000E+00 0.0000000E+00 DUM MNH3 1 0.0000000E+00 0.0000000E+00 DUM MW 1 0.0000000E+00 0.0000000E+00 DUM CH0* 1 0.0000000E+00 0.0000000E+00 DUM CH1* 1 0.0000000E+00 0.0000000E+00 DUM CH2* 1 0.0000000E+00 0.0000000E+00 DUM CH3* 1 0.0000000E+00 0.0000000E+00 DUM C* 1 0.0000000E+00 0.0000000E+00 DUM CO* 1 0.0000000E+00 0.0000000E+00 DUM C*H1 1 0.0000000E+00 0.0000000E+00 DUM C*H2 1 0.0000000E+00 0.0000000E+00 DUM CH1R5 1 0.0000000E+00 0.0000000E+00 DUM CH2R5 1 0.0000000E+00 0.0000000E+00 DUM CHR55 1 0.0000000E+00 0.0000000E+00 DUM CHR56 1 0.0000000E+00 0.0000000E+00 DUM CH1R6 1 0.0000000E+00 0.0000000E+00 DUM CH2R6 1 0.0000000E+00 0.0000000E+00 DUM C*HR6 1 0.0000000E+00 0.0000000E+00 DUM O* 1 0.0000000E+00 0.0000000E+00 DUM OM* 1 0.0000000E+00 0.0000000E+00 DUM K+ 1 0.0000000E+00 0.0000000E+00 S S 1 0.9984006E-02 0.1307546E-04 S CU1+ 1 0.2043364E-02 0.2588694E-06 S CU2+ 1 0.2043364E-02 0.2588694E-06 S FE 1 0.0000000E+00 0.0000000E+00 S ZN2+ 1 0.2043364E-02 0.3513306E-06 S MG2+ 1 0.8073536E-03 0.2111021E-06 S CA2+ 1 0.3167464E-02 0.2551811E-05 S P 1 0.1213029E-01 0.1703498E-04 S AR 1 0.7908667E-02 0.1134701E-04 S F 1 0.3429254E-02 0.3153875E-05 S CL 1 0.9354510E-02 0.1414218E-04 S BR 1 0.3431253E-02 0.2926067E-04 S CMET 1 0.9413463E-02 0.1651246E-04 S OWT3 1 0.4986008E-02 0.5642768E-05 S NA+ 1 0.8482208E-03 0.5243200E-06 S CL- 1 0.1174060E-01 0.3738944E-04 S CCHL 1 0.5745400E-02 0.6400320E-05 S CLCHL 1 0.9106808E-02 0.1341572E-04 S HCHL 1 0.6135088E-03 0.2371156E-06 S SDMSO 1 0.1026878E-01 0.1676595E-04 S CDMSO 1 0.9506288E-02 0.1686683E-04 S ODMSO 1 0.4761388E-02 0.3134566E-05 S CCL4 1 0.5125097E-02 0.9968589E-05 S CLCL4 1 0.8713123E-02 0.1292069E-04 S CH2r 1 0.6867501E-02 0.7875648E-05 S CH0 1 0.4834129E-02 0.6642592E-05 S MNH3 1 0.0000000E+00 0.0000000E+00 S MW 1 0.0000000E+00 0.0000000E+00 S CH0* 1 0.4834129E-02 0.6642592E-05 S CH1* 1 0.2242105E-02 0.4453827E-05 S CH2* 1 0.5175856E-02 0.7051200E-05 S CH3* 1 0.5745400E-02 0.7358560E-05 S C* 1 0.1963428E-02 0.3409635E-05 S CO* 1 0.1963428E-02 0.4943795E-05 S C*H1 1 0.5745400E-02 0.6400320E-05 S C*H2 1 0.4996000E-02 0.3616000E-05 S CH1R5 1 0.2242105E-02 0.4453827E-05 S CH2R5 1 0.5175856E-02 0.7051200E-05 S CHR55 1 0.2242105E-02 0.4453827E-05 S CHR56 1 0.2242105E-02 0.4453827E-05 S CH1R6 1 0.2242105E-02 0.4453827E-05 S CH2R6 1 0.5175856E-02 0.7051200E-05 S C*HR6 1 0.5745400E-02 0.6400320E-05 S O* 1 0.4752195E-02 0.3113738E-05 S OM* 1 0.4752195E-02 0.3113738E-05 S K+ 1 0.3789266E-02 0.3956989E-05 CU1+ CU1+ 1 0.4182025E-03 0.5125128E-08 CU1+ CU2+ 1 0.4182025E-03 0.5125128E-08 CU1+ FE 1 0.0000000E+00 0.0000000E+00 CU1+ ZN2+ 1 0.4182025E-03 0.6955685E-08 CU1+ MG2+ 1 0.1652360E-03 0.4179424E-08 CU1+ CA2+ 1 0.6482650E-03 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0.3306250E-02 0.3132900E-05 CCHL CLCHL 1 0.4675400E-02 0.7481300E-05 CCHL HCHL 1 0.3622000E-03 0.1745000E-06 CCHL SDMSO 1 0.5909275E-02 0.8206782E-05 CCHL CDMSO 1 0.5470492E-02 0.8256165E-05 CCHL ODMSO 1 0.2739990E-02 0.1534342E-05 CCHL CCL4 1 0.2949290E-02 0.4879536E-05 CCHL CLCL4 1 0.5014058E-02 0.6324564E-05 CCHL CH2r 1 0.3951975E-02 0.3855060E-05 CCHL CH0 1 0.2781850E-02 0.3251490E-05 CCHL MNH3 1 0.0000000E+00 0.0000000E+00 CCHL MW 1 0.0000000E+00 0.0000000E+00 CCHL CH0* 1 0.2781850E-02 0.3251490E-05 CCHL CH1* 1 0.1290243E-02 0.2180109E-05 CCHL CH2* 1 0.2978500E-02 0.3451500E-05 CCHL CH3* 1 0.3306250E-02 0.3601950E-05 CCHL C* 1 0.1129875E-02 0.1668986E-05 CCHL CO* 1 0.1129875E-02 0.2419944E-05 CCHL C*H1 1 0.3306250E-02 0.3132900E-05 CCHL C*H2 1 0.2875000E-02 0.1770000E-05 CCHL CH1R5 1 0.1290243E-02 0.2180109E-05 CCHL CH2R5 1 0.2978500E-02 0.3451500E-05 CCHL CHR55 1 0.1290243E-02 0.2180109E-05 CCHL CHR56 1 0.1290243E-02 0.2180109E-05 CCHL CH1R6 1 0.1290243E-02 0.2180109E-05 CCHL CH2R6 1 0.2978500E-02 0.3451500E-05 CCHL C*HR6 1 0.3306250E-02 0.3132900E-05 CCHL O* 1 0.2734700E-02 0.1524147E-05 CCHL OM* 1 0.2734700E-02 0.1524147E-05 CCHL K+ 1 0.2180573E-02 0.1936911E-05 CLCHL CLCHL 1 0.8306682E-02 0.1376484E-04 CLCHL HCHL 1 0.6493000E-03 0.3266000E-06 CLCHL SDMSO 1 0.9366561E-02 0.1720225E-04 CLCHL CDMSO 1 0.8671063E-02 0.1730576E-04 CLCHL ODMSO 1 0.4343051E-02 0.3216137E-05 CLCHL CCL4 1 0.4674804E-02 0.1022800E-04 CLCHL CLCL4 1 0.7947586E-02 0.1325693E-04 CLCHL CH2r 1 0.6264121E-02 0.8080598E-05 CLCHL CH0 1 0.4409402E-02 0.6815454E-05 CLCHL MNH3 1 0.0000000E+00 0.0000000E+00 CLCHL MW 1 0.0000000E+00 0.0000000E+00 CLCHL CH0* 1 0.4409402E-02 0.6815454E-05 CLCHL CH1* 1 0.2045113E-02 0.4569730E-05 CLCHL CH2* 1 0.4721104E-02 0.7234695E-05 CLCHL CH3* 1 0.5240608E-02 0.7550053E-05 CLCHL C* 1 0.1790921E-02 0.3498365E-05 CLCHL CO* 1 0.1790921E-02 0.5072449E-05 CLCHL C*H1 1 0.5240608E-02 0.6566877E-05 CLCHL C*H2 1 0.4557050E-02 0.3710100E-05 CLCHL CH1R5 1 0.2045113E-02 0.4569730E-05 CLCHL CH2R5 1 0.4721104E-02 0.7234695E-05 CLCHL CHR55 1 0.2045113E-02 0.4569730E-05 CLCHL CHR56 1 0.2045113E-02 0.4569730E-05 CLCHL CH1R6 1 0.2045113E-02 0.4569730E-05 CLCHL CH2R6 1 0.4721104E-02 0.7234695E-05 CLCHL C*HR6 1 0.5240608E-02 0.6566877E-05 CLCHL O* 1 0.4334666E-02 0.3194767E-05 CLCHL OM* 1 0.4334666E-02 0.3194767E-05 CLCHL K+ 1 0.3456340E-02 0.4059962E-05 HCHL HCHL 1 0.3769960E-04 0.4299950E-08 HCHL SDMSO 1 0.6310078E-03 0.3040404E-06 HCHL CDMSO 1 0.5841535E-03 0.3058699E-06 HCHL ODMSO 1 0.2925833E-03 0.5684348E-07 HCHL CCL4 1 0.3149329E-03 0.1807744E-06 HCHL CLCL4 1 0.5354141E-03 0.2343090E-06 HCHL CH2r 1 0.4220022E-03 0.1428202E-06 HCHL CH0 1 0.2970532E-03 0.1204594E-06 HCHL MNH3 1 0.0000000E+00 0.0000000E+00 HCHL MW 1 0.0000000E+00 0.0000000E+00 HCHL CH0* 1 0.2970532E-03 0.1204594E-06 HCHL CH1* 1 0.1377755E-03 0.8076749E-07 HCHL CH2* 1 0.3180520E-03 0.1278693E-06 HCHL CH3* 1 0.3530500E-03 0.1334431E-06 HCHL C* 1 0.1206510E-03 0.6183169E-07 HCHL CO* 1 0.1206510E-03 0.8965278E-07 HCHL C*H1 1 0.3530500E-03 0.1160660E-06 HCHL C*H2 1 0.3070000E-03 0.6557401E-07 HCHL CH1R5 1 0.1377755E-03 0.8076749E-07 HCHL CH2R5 1 0.3180520E-03 0.1278693E-06 HCHL CHR55 1 0.1377755E-03 0.8076749E-07 HCHL CHR56 1 0.1377755E-03 0.8076749E-07 HCHL CH1R6 1 0.1377755E-03 0.8076749E-07 HCHL CH2R6 1 0.3180520E-03 0.1278693E-06 HCHL C*HR6 1 0.3530500E-03 0.1160660E-06 HCHL O* 1 0.2920184E-03 0.5646577E-07 HCHL OM* 1 0.2920184E-03 0.5646577E-07 HCHL K+ 1 0.2328472E-03 0.7175763E-07 SDMSO SDMSO 1 0.1056167E-01 0.2149806E-04 SDMSO CDMSO 1 0.9782700E-02 0.2165230E-04 SDMSO ODMSO 1 0.5244200E-02 0.4609400E-05 SDMSO CCL4 1 0.5271279E-02 0.1278218E-04 SDMSO CLCL4 1 0.8961647E-02 0.1656750E-04 SDMSO CH2r 1 0.7063382E-02 0.1009852E-04 SDMSO CH0 1 0.4972013E-02 0.8517434E-05 SDMSO MNH3 1 0.0000000E+00 0.0000000E+00 SDMSO MW 1 0.0000000E+00 0.0000000E+00 SDMSO CH0* 1 0.4972013E-02 0.8517434E-05 SDMSO CH1* 1 0.2306056E-02 0.5710900E-05 SDMSO CH2* 1 0.5323486E-02 0.9041370E-05 SDMSO CH3* 1 0.5909275E-02 0.9435481E-05 SDMSO C* 1 0.2019431E-02 0.4371989E-05 SDMSO CO* 1 0.2019431E-02 0.6339160E-05 SDMSO C*H1 1 0.5909275E-02 0.8206782E-05 SDMSO C*H2 1 0.5138500E-02 0.4636600E-05 SDMSO CH1R5 1 0.2306056E-02 0.5710900E-05 SDMSO CH2R5 1 0.5323486E-02 0.9041370E-05 SDMSO CHR55 1 0.2306056E-02 0.5710900E-05 SDMSO CHR56 1 0.2306056E-02 0.5710900E-05 SDMSO CH1R6 1 0.2306056E-02 0.5710900E-05 SDMSO CH2R6 1 0.5323486E-02 0.9041370E-05 SDMSO C*HR6 1 0.5909275E-02 0.8206782E-05 SDMSO O* 1 0.4887741E-02 0.3992576E-05 SDMSO OM* 1 0.4887741E-02 0.3992576E-05 SDMSO K+ 1 0.3897347E-02 0.5073831E-05 CDMSO CDMSO 1 0.9051429E-02 0.2175756E-04 CDMSO ODMSO 1 0.4918700E-02 0.4759700E-05 CDMSO CCL4 1 0.4879869E-02 0.1285909E-04 CDMSO CLCL4 1 0.8296216E-02 0.1666719E-04 CDMSO CH2r 1 0.6538903E-02 0.1015928E-04 CDMSO CH0 1 0.4602824E-02 0.8568686E-05 CDMSO MNH3 1 0.0000000E+00 0.0000000E+00 CDMSO MW 1 0.0000000E+00 0.0000000E+00 CDMSO CH0* 1 0.4602824E-02 0.8568686E-05 CDMSO CH1* 1 0.2134824E-02 0.5745264E-05 CDMSO CH2* 1 0.4928200E-02 0.9095775E-05 CDMSO CH3* 1 0.5470492E-02 0.9492256E-05 CDMSO C* 1 0.1869481E-02 0.4398297E-05 CDMSO CO* 1 0.1869481E-02 0.6377305E-05 CDMSO C*H1 1 0.5470492E-02 0.8256165E-05 CDMSO C*H2 1 0.4756950E-02 0.4664500E-05 CDMSO CH1R5 1 0.2134824E-02 0.5745264E-05 CDMSO CH2R5 1 0.4928200E-02 0.9095775E-05 CDMSO CHR55 1 0.2134824E-02 0.5745264E-05 CDMSO CHR56 1 0.2134824E-02 0.5745264E-05 CDMSO CH1R6 1 0.2134824E-02 0.5745264E-05 CDMSO CH2R6 1 0.4928200E-02 0.9095775E-05 CDMSO C*HR6 1 0.5470492E-02 0.8256165E-05 CDMSO O* 1 0.4524811E-02 0.4016601E-05 CDMSO OM* 1 0.4524811E-02 0.4016601E-05 CDMSO K+ 1 0.3607956E-02 0.5104362E-05 ODMSO ODMSO 1 0.2270713E-02 0.7514462E-06 ODMSO CCL4 1 0.2444166E-02 0.2389760E-05 ODMSO CLCL4 1 0.4155302E-02 0.3097464E-05 ODMSO CH2r 1 0.3275122E-02 0.1888021E-05 ODMSO CH0 1 0.2305404E-02 0.1592422E-05 ODMSO MNH3 1 0.0000000E+00 0.0000000E+00 ODMSO MW 1 0.0000000E+00 0.0000000E+00 ODMSO CH0* 1 0.2305404E-02 0.1592422E-05 ODMSO CH1* 1 0.1069263E-02 0.1067711E-05 ODMSO CH2* 1 0.2468374E-02 0.1690377E-05 ODMSO CH3* 1 0.2739990E-02 0.1764060E-05 ODMSO C* 1 0.9363617E-03 0.8173883E-06 ODMSO CO* 1 0.9363617E-03 0.1185171E-05 ODMSO C*H1 1 0.2739990E-02 0.1534342E-05 ODMSO C*H2 1 0.2382600E-02 0.8668600E-06 ODMSO CH1R5 1 0.1069263E-02 0.1067711E-05 ODMSO CH2R5 1 0.2468374E-02 0.1690377E-05 ODMSO CHR55 1 0.1069263E-02 0.1067711E-05 ODMSO CHR56 1 0.1069263E-02 0.1067711E-05 ODMSO CH1R6 1 0.1069263E-02 0.1067711E-05 ODMSO CH2R6 1 0.2468374E-02 0.1690377E-05 ODMSO C*HR6 1 0.2739990E-02 0.1534342E-05 ODMSO O* 1 0.2266329E-02 0.7464531E-06 ODMSO OM* 1 0.2266329E-02 0.7464531E-06 ODMSO K+ 1 0.1807107E-02 0.9486048E-06 CCL4 CCL4 1 0.2630869E-02 0.7599946E-05 CCL4 CLCL4 1 0.4472713E-02 0.9850598E-05 CCL4 CH2r 1 0.3525299E-02 0.6004311E-05 CCL4 CH0 1 0.2481507E-02 0.5064242E-05 CCL4 MNH3 1 0.0000000E+00 0.0000000E+00 CCL4 MW 1 0.0000000E+00 0.0000000E+00 CCL4 CH0* 1 0.2481507E-02 0.5064242E-05 CCL4 CH1* 1 0.1150941E-02 0.3395550E-05 CCL4 CH2* 1 0.2656926E-02 0.5375760E-05 CCL4 CH3* 1 0.2949290E-02 0.5610088E-05 CCL4 C* 1 0.1007888E-02 0.2599470E-05 CCL4 CO* 1 0.1007888E-02 0.3769097E-05 CCL4 C*H1 1 0.2949290E-02 0.4879536E-05 CCL4 C*H2 1 0.2564600E-02 0.2756800E-05 CCL4 CH1R5 1 0.1150941E-02 0.3395550E-05 CCL4 CH2R5 1 0.2656926E-02 0.5375760E-05 CCL4 CHR55 1 0.1150941E-02 0.3395550E-05 CCL4 CHR56 1 0.1150941E-02 0.3395550E-05 CCL4 CH1R6 1 0.1150941E-02 0.3395550E-05 CCL4 CH2R6 1 0.2656926E-02 0.5375760E-05 CCL4 C*HR6 1 0.2949290E-02 0.4879536E-05 CCL4 O* 1 0.2439447E-02 0.2373881E-05 CCL4 OM* 1 0.2439447E-02 0.2373881E-05 CCL4 K+ 1 0.1945146E-02 0.3016766E-05 CLCL4 CLCL4 1 0.7604014E-02 0.1276776E-04 CLCL4 CH2r 1 0.5993324E-02 0.7782430E-05 CLCL4 CH0 1 0.4218784E-02 0.6563968E-05 CLCL4 MNH3 1 0.0000000E+00 0.0000000E+00 CLCL4 MW 1 0.0000000E+00 0.0000000E+00 CLCL4 CH0* 1 0.4218784E-02 0.6563968E-05 CLCL4 CH1* 1 0.1956703E-02 0.4401110E-05 CLCL4 CH2* 1 0.4517012E-02 0.6967740E-05 CLCL4 CH3* 1 0.5014058E-02 0.7271462E-05 CLCL4 C* 1 0.1713500E-02 0.3369277E-05 CLCL4 CO* 1 0.1713500E-02 0.4885279E-05 CLCL4 C*H1 1 0.5014058E-02 0.6324564E-05 CLCL4 C*H2 1 0.4360050E-02 0.3573200E-05 CLCL4 CH1R5 1 0.1956703E-02 0.4401110E-05 CLCL4 CH2R5 1 0.4517012E-02 0.6967740E-05 CLCL4 CHR55 1 0.1956703E-02 0.4401110E-05 CLCL4 CHR56 1 0.1956703E-02 0.4401110E-05 CLCL4 CH1R6 1 0.1956703E-02 0.4401110E-05 CLCL4 CH2R6 1 0.4517012E-02 0.6967740E-05 CLCL4 C*HR6 1 0.5014058E-02 0.6324564E-05 CLCL4 O* 1 0.4147280E-02 0.3076882E-05 CLCL4 OM* 1 0.4147280E-02 0.3076882E-05 CLCL4 K+ 1 0.3306924E-02 0.3910152E-05 CH2r CH2r 1 0.4723812E-02 0.4743684E-05 CH2r CH0 1 0.3325157E-02 0.4000986E-05 CH2r MNH3 1 0.0000000E+00 0.0000000E+00 CH2r MW 1 0.0000000E+00 0.0000000E+00 CH2r CH0* 1 0.3325157E-02 0.4000986E-05 CH2r CH1* 1 0.1542232E-02 0.2682643E-05 CH2r CH2* 1 0.3560214E-02 0.4247100E-05 CH2r CH3* 1 0.3951975E-02 0.4432230E-05 CH2r C* 1 0.1350544E-02 0.2053702E-05 CH2r CO* 1 0.1350544E-02 0.2977762E-05 CH2r C*H1 1 0.3951975E-02 0.3855060E-05 CH2r C*H2 1 0.3436500E-02 0.2178000E-05 CH2r CH1R5 1 0.1542232E-02 0.2682643E-05 CH2r CH2R5 1 0.3560214E-02 0.4247100E-05 CH2r CHR55 1 0.1542232E-02 0.2682643E-05 CH2r CHR56 1 0.1542232E-02 0.2682643E-05 CH2r CH1R6 1 0.1542232E-02 0.2682643E-05 CH2r CH2R6 1 0.3560214E-02 0.4247100E-05 CH2r C*HR6 1 0.3951975E-02 0.3855060E-05 CH2r O* 1 0.3268799E-02 0.1875476E-05 CH2r OM* 1 0.3268799E-02 0.1875476E-05 CH2r K+ 1 0.2606448E-02 0.2383385E-05 CH0 CH0 1 0.2340624E-02 0.3374569E-05 CH0 MNH3 1 0.0000000E+00 0.0000000E+00 CH0 MW 1 0.0000000E+00 0.0000000E+00 CH0 CH0* 1 0.2340624E-02 0.3374569E-05 CH0 CH1* 1 0.1085599E-02 0.2262633E-05 CH0 CH2* 1 0.2506084E-02 0.3582150E-05 CH0 CH3* 1 0.2781850E-02 0.3738295E-05 CH0 C* 1 0.9506670E-03 0.1732162E-05 CH0 CO* 1 0.9506670E-03 0.2511546E-05 CH0 C*H1 1 0.2781850E-02 0.3251490E-05 CH0 C*H2 1 0.2419000E-02 0.1837000E-05 CH0 CH1R5 1 0.1085599E-02 0.2262633E-05 CH0 CH2R5 1 0.2506084E-02 0.3582150E-05 CH0 CHR55 1 0.1085599E-02 0.2262633E-05 CH0 CHR56 1 0.1085599E-02 0.2262633E-05 CH0 CH1R6 1 0.1085599E-02 0.2262633E-05 CH0 CH2R6 1 0.2506084E-02 0.3582150E-05 CH0 C*HR6 1 0.2781850E-02 0.3251490E-05 CH0 O* 1 0.2300953E-02 0.1581841E-05 CH0 OM* 1 0.2300953E-02 0.1581841E-05 CH0 K+ 1 0.1834715E-02 0.2010229E-05 MNH3 MNH3 1 0.0000000E+00 0.0000000E+00 MNH3 MW 1 0.0000000E+00 0.0000000E+00 MNH3 CH0* 1 0.0000000E+00 0.0000000E+00 MNH3 CH1* 1 0.0000000E+00 0.0000000E+00 MNH3 CH2* 1 0.0000000E+00 0.0000000E+00 MNH3 CH3* 1 0.0000000E+00 0.0000000E+00 MNH3 C* 1 0.0000000E+00 0.0000000E+00 MNH3 CO* 1 0.0000000E+00 0.0000000E+00 MNH3 C*H1 1 0.0000000E+00 0.0000000E+00 MNH3 C*H2 1 0.0000000E+00 0.0000000E+00 MNH3 CH1R5 1 0.0000000E+00 0.0000000E+00 MNH3 CH2R5 1 0.0000000E+00 0.0000000E+00 MNH3 CHR55 1 0.0000000E+00 0.0000000E+00 MNH3 CHR56 1 0.0000000E+00 0.0000000E+00 MNH3 CH1R6 1 0.0000000E+00 0.0000000E+00 MNH3 CH2R6 1 0.0000000E+00 0.0000000E+00 MNH3 C*HR6 1 0.0000000E+00 0.0000000E+00 MNH3 O* 1 0.0000000E+00 0.0000000E+00 MNH3 OM* 1 0.0000000E+00 0.0000000E+00 MNH3 K+ 1 0.0000000E+00 0.0000000E+00 MW MW 1 0.0000000E+00 0.0000000E+00 MW CH0* 1 0.0000000E+00 0.0000000E+00 MW CH1* 1 0.0000000E+00 0.0000000E+00 MW CH2* 1 0.0000000E+00 0.0000000E+00 MW CH3* 1 0.0000000E+00 0.0000000E+00 MW C* 1 0.0000000E+00 0.0000000E+00 MW CO* 1 0.0000000E+00 0.0000000E+00 MW C*H1 1 0.0000000E+00 0.0000000E+00 MW C*H2 1 0.0000000E+00 0.0000000E+00 MW CH1R5 1 0.0000000E+00 0.0000000E+00 MW CH2R5 1 0.0000000E+00 0.0000000E+00 MW CHR55 1 0.0000000E+00 0.0000000E+00 MW CHR56 1 0.0000000E+00 0.0000000E+00 MW CH1R6 1 0.0000000E+00 0.0000000E+00 MW CH2R6 1 0.0000000E+00 0.0000000E+00 MW C*HR6 1 0.0000000E+00 0.0000000E+00 MW O* 1 0.0000000E+00 0.0000000E+00 MW OM* 1 0.0000000E+00 0.0000000E+00 MW K+ 1 0.0000000E+00 0.0000000E+00 CH0* CH0* 1 0.2340624E-02 0.3374569E-05 CH0* CH1* 1 0.1085599E-02 0.2262633E-05 CH0* CH2* 1 0.2506084E-02 0.3582150E-05 CH0* CH3* 1 0.2781850E-02 0.3738295E-05 CH0* C* 1 0.9506670E-03 0.1732162E-05 CH0* CO* 1 0.9506670E-03 0.2511546E-05 CH0* C*H1 1 0.2781850E-02 0.3251490E-05 CH0* C*H2 1 0.2419000E-02 0.1837000E-05 CH0* CH1R5 1 0.1085599E-02 0.2262633E-05 CH0* CH2R5 1 0.2506084E-02 0.3582150E-05 CH0* CHR55 1 0.1085599E-02 0.2262633E-05 CH0* CHR56 1 0.1085599E-02 0.2262633E-05 CH0* CH1R6 1 0.1085599E-02 0.2262633E-05 CH0* CH2R6 1 0.2506084E-02 0.3582150E-05 CH0* C*HR6 1 0.2781850E-02 0.3251490E-05 CH0* O* 1 0.2300953E-02 0.1581841E-05 CH0* OM* 1 0.2300953E-02 0.1581841E-05 CH0* K+ 1 0.1834715E-02 0.2010229E-05 CH1* CH1* 1 0.5035087E-03 0.1517085E-05 CH1* CH2* 1 0.1162340E-02 0.2401815E-05 CH1* CH3* 1 0.1290243E-02 0.2506509E-05 CH1* C* 1 0.4409263E-03 0.1161407E-05 CH1* CO* 1 0.4409263E-03 0.1683980E-05 CH1* C*H1 1 0.1290243E-02 0.2180109E-05 CH1* C*H2 1 0.1121950E-02 0.1231700E-05 CH1* CH1R5 1 0.5035087E-03 0.1517085E-05 CH1* CH2R5 1 0.1162340E-02 0.2401815E-05 CH1* CHR55 1 0.5035087E-03 0.1517085E-05 CH1* CHR56 1 0.5035087E-03 0.1517085E-05 CH1* CH1R6 1 0.5035087E-03 0.1517085E-05 CH1* CH2R6 1 0.1162340E-02 0.2401815E-05 CH1* C*HR6 1 0.1290243E-02 0.2180109E-05 CH1* O* 1 0.1067199E-02 0.1060617E-05 CH1* OM* 1 0.1067199E-02 0.1060617E-05 CH1* K+ 1 0.8509542E-03 0.1347849E-05 CH2* CH2* 1 0.2683240E-02 0.3802500E-05 CH2* CH3* 1 0.2978500E-02 0.3968250E-05 CH2* C* 1 0.1017870E-02 0.1838713E-05 CH2* CO* 1 0.1017870E-02 0.2666040E-05 CH2* C*H1 1 0.2978500E-02 0.3451500E-05 CH2* C*H2 1 0.2590000E-02 0.1950000E-05 CH2* CH1R5 1 0.1162340E-02 0.2401815E-05 CH2* CH2R5 1 0.2683240E-02 0.3802500E-05 CH2* CHR55 1 0.1162340E-02 0.2401815E-05 CH2* CHR56 1 0.1162340E-02 0.2401815E-05 CH2* CH1R6 1 0.1162340E-02 0.2401815E-05 CH2* CH2R6 1 0.2683240E-02 0.3802500E-05 CH2* C*HR6 1 0.2978500E-02 0.3451500E-05 CH2* O* 1 0.2463608E-02 0.1679145E-05 CH2* OM* 1 0.2463608E-02 0.1679145E-05 CH2* K+ 1 0.1964411E-02 0.2133885E-05 CH3* CH3* 1 0.3306250E-02 0.4141225E-05 CH3* C* 1 0.1129875E-02 0.1918862E-05 CH3* CO* 1 0.1129875E-02 0.2782252E-05 CH3* C*H1 1 0.3306250E-02 0.3601950E-05 CH3* C*H2 1 0.2875000E-02 0.2035000E-05 CH3* CH1R5 1 0.1290243E-02 0.2506509E-05 CH3* CH2R5 1 0.2978500E-02 0.3968250E-05 CH3* CHR55 1 0.1290243E-02 0.2506509E-05 CH3* CHR56 1 0.1290243E-02 0.2506509E-05 CH3* CH1R6 1 0.1290243E-02 0.2506509E-05 CH3* CH2R6 1 0.2978500E-02 0.3968250E-05 CH3* C*HR6 1 0.3306250E-02 0.3601950E-05 CH3* O* 1 0.2734700E-02 0.1752338E-05 CH3* OM* 1 0.2734700E-02 0.1752338E-05 CH3* K+ 1 0.2180573E-02 0.2226900E-05 C* C* 1 0.3861225E-03 0.8891170E-06 C* CO* 1 0.3861225E-03 0.1289174E-05 C* C*H1 1 0.1129875E-02 0.1668986E-05 C* C*H2 1 0.9825000E-03 0.9429301E-06 C* CH1R5 1 0.4409263E-03 0.1161407E-05 C* CH2R5 1 0.1017870E-02 0.1838713E-05 C* CHR55 1 0.4409263E-03 0.1161407E-05 C* CHR56 1 0.4409263E-03 0.1161407E-05 C* CH1R6 1 0.4409263E-03 0.1161407E-05 C* CH2R6 1 0.1017870E-02 0.1838713E-05 C* C*HR6 1 0.1129875E-02 0.1668986E-05 C* O* 1 0.9345539E-03 0.8119570E-06 C* OM* 1 0.9345539E-03 0.8119570E-06 C* K+ 1 0.7451869E-03 0.1031848E-05 CO* CO* 1 0.3861225E-03 0.1869236E-05 CO* C*H1 1 0.1129875E-02 0.2419944E-05 CO* C*H2 1 0.9825000E-03 0.1367200E-05 CO* CH1R5 1 0.4409263E-03 0.1683980E-05 CO* CH2R5 1 0.1017870E-02 0.2666040E-05 CO* CHR55 1 0.4409263E-03 0.1683980E-05 CO* CHR56 1 0.4409263E-03 0.1683980E-05 CO* CH1R6 1 0.4409263E-03 0.1683980E-05 CO* CH2R6 1 0.1017870E-02 0.2666040E-05 CO* C*HR6 1 0.1129875E-02 0.2419944E-05 CO* O* 1 0.9345539E-03 0.1177296E-05 CO* OM* 1 0.9345539E-03 0.1177296E-05 CO* K+ 1 0.7451869E-03 0.1496127E-05 C*H1 C*H1 1 0.3306250E-02 0.3132900E-05 C*H1 C*H2 1 0.2875000E-02 0.1770000E-05 C*H1 CH1R5 1 0.1290243E-02 0.2180109E-05 C*H1 CH2R5 1 0.2978500E-02 0.3451500E-05 C*H1 CHR55 1 0.1290243E-02 0.2180109E-05 C*H1 CHR56 1 0.1290243E-02 0.2180109E-05 C*H1 CH1R6 1 0.1290243E-02 0.2180109E-05 C*H1 CH2R6 1 0.2978500E-02 0.3451500E-05 C*H1 C*HR6 1 0.3306250E-02 0.3132900E-05 C*H1 O* 1 0.2734700E-02 0.1524147E-05 C*H1 OM* 1 0.2734700E-02 0.1524147E-05 C*H1 K+ 1 0.2180573E-02 0.1936911E-05 C*H2 C*H2 1 0.2500000E-02 0.1000000E-05 C*H2 CH1R5 1 0.1121950E-02 0.1231700E-05 C*H2 CH2R5 1 0.2590000E-02 0.1950000E-05 C*H2 CHR55 1 0.1121950E-02 0.1231700E-05 C*H2 CHR56 1 0.1121950E-02 0.1231700E-05 C*H2 CH1R6 1 0.1121950E-02 0.1231700E-05 C*H2 CH2R6 1 0.2590000E-02 0.1950000E-05 C*H2 C*HR6 1 0.2875000E-02 0.1770000E-05 C*H2 O* 1 0.2378000E-02 0.8611000E-06 C*H2 OM* 1 0.2378000E-02 0.8611000E-06 C*H2 K+ 1 0.1896150E-02 0.1094300E-05 CH1R5 CH1R5 1 0.5035087E-03 0.1517085E-05 CH1R5 CH2R5 1 0.1162340E-02 0.2401815E-05 CH1R5 CHR55 1 0.5035087E-03 0.1517085E-05 CH1R5 CHR56 1 0.5035087E-03 0.1517085E-05 CH1R5 CH1R6 1 0.5035087E-03 0.1517085E-05 CH1R5 CH2R6 1 0.1162340E-02 0.2401815E-05 CH1R5 C*HR6 1 0.1290243E-02 0.2180109E-05 CH1R5 O* 1 0.1067199E-02 0.1060617E-05 CH1R5 OM* 1 0.1067199E-02 0.1060617E-05 CH1R5 K+ 1 0.8509542E-03 0.1347849E-05 CH2R5 CH2R5 1 0.2683240E-02 0.3802500E-05 CH2R5 CHR55 1 0.1162340E-02 0.2401815E-05 CH2R5 CHR56 1 0.1162340E-02 0.2401815E-05 CH2R5 CH1R6 1 0.1162340E-02 0.2401815E-05 CH2R5 CH2R6 1 0.2683240E-02 0.3802500E-05 CH2R5 C*HR6 1 0.2978500E-02 0.3451500E-05 CH2R5 O* 1 0.2463608E-02 0.1679145E-05 CH2R5 OM* 1 0.2463608E-02 0.1679145E-05 CH2R5 K+ 1 0.1964411E-02 0.2133885E-05 CHR55 CHR55 1 0.5035087E-03 0.1517085E-05 CHR55 CHR56 1 0.5035087E-03 0.1517085E-05 CHR55 CH1R6 1 0.5035087E-03 0.1517085E-05 CHR55 CH2R6 1 0.1162340E-02 0.2401815E-05 CHR55 C*HR6 1 0.1290243E-02 0.2180109E-05 CHR55 O* 1 0.1067199E-02 0.1060617E-05 CHR55 OM* 1 0.1067199E-02 0.1060617E-05 CHR55 K+ 1 0.8509542E-03 0.1347849E-05 CHR56 CHR56 1 0.5035087E-03 0.1517085E-05 CHR56 CH1R6 1 0.5035087E-03 0.1517085E-05 CHR56 CH2R6 1 0.1162340E-02 0.2401815E-05 CHR56 C*HR6 1 0.1290243E-02 0.2180109E-05 CHR56 O* 1 0.1067199E-02 0.1060617E-05 CHR56 OM* 1 0.1067199E-02 0.1060617E-05 CHR56 K+ 1 0.8509542E-03 0.1347849E-05 CH1R6 CH1R6 1 0.5035087E-03 0.1517085E-05 CH1R6 CH2R6 1 0.1162340E-02 0.2401815E-05 CH1R6 C*HR6 1 0.1290243E-02 0.2180109E-05 CH1R6 O* 1 0.1067199E-02 0.1060617E-05 CH1R6 OM* 1 0.1067199E-02 0.1060617E-05 CH1R6 K+ 1 0.8509542E-03 0.1347849E-05 CH2R6 CH2R6 1 0.2683240E-02 0.3802500E-05 CH2R6 C*HR6 1 0.2978500E-02 0.3451500E-05 CH2R6 O* 1 0.2463608E-02 0.1679145E-05 CH2R6 OM* 1 0.2463608E-02 0.1679145E-05 CH2R6 K+ 1 0.1964411E-02 0.2133885E-05 C*HR6 C*HR6 1 0.3306250E-02 0.3132900E-05 C*HR6 O* 1 0.2734700E-02 0.1524147E-05 C*HR6 OM* 1 0.2734700E-02 0.1524147E-05 C*HR6 K+ 1 0.2180573E-02 0.1936911E-05 O* O* 1 0.2261953E-02 0.7414932E-06 O* OM* 1 0.2261953E-02 0.7414932E-06 O* K+ 1 0.1803618E-02 0.9423017E-06 OM* OM* 1 0.2261953E-02 0.7414932E-06 OM* K+ 1 0.1803618E-02 0.9423017E-06 K+ K+ 1 0.1438154E-02 0.1197492E-05 ; ; GROMOS bond-stretching parameters ; ; ; Bond type code ; Force constant ; Ideal bond length ; Examples of usage in terms of non-bonded atom types ; ; ; icb(n) b0(n) cb(n) #define gb_1 0.1000 0.1570E+08 ; H - OA 750 ; #define gb_2 0.1000 0.1870E+08 ; H - N (all) 895 #define gb_2b 0.103 0.1870E+08 ; #define gb_3 0.1090 0.1230E+08 ; HC - C 700 ; #define gb_4 0.1230 0.1660E+08 ; C - O 1200 ; #define gb_5 0.1250 0.1340E+08 ; C - OM 1000 ; #define gb_6 0.1320 0.1200E+08 ; CR1 - NR (6-ring) 1000 ; #define gb_7 0.1330 0.8870E+07 ; H - S 750 ; #define gb_8 0.1330 0.1060E+08 ; C - NT, NL 900 ; #define gb_9 0.1330 0.1180E+08 ; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 ; #define gb_10 0.1340 0.1050E+08 ; C - N, NZ, NE 900 ; #define gb_11 0.1340 0.1170E+08 ; C - NR (no H) (6-ring) 1000 ; #define gb_12 0.1360 0.1020E+08 ; C - OA 900 ; C -N (in N-methylacetamide) b3lyp/6-31g** calculation ; #define gb_13 0.1380 0.1100E+08 ; C - NR (heme) 1000 ; #define gb_14 0.1390 0.8660E+07 ; CH2 - C, CR1 (6-ring) 800 ; #define gb_15 0.1390 0.1080E+08 ; C, CR1 - CH2, C, CR1 (6-ring) 1000 ; #define gb_16 0.1400 0.8540E+07 ; C, CR1, CH2 - NR (6-ring) 800 ; #define gb_17 0.1430 0.8180E+07 ; CHn - OA 800 ; #define gb_18 0.1430 0.9210E+07 ; CHn - OM 900 ; #define gb_19 0.1435 0.6100E+07 ; CHn - OA (sugar) 600 ; #define gb_20 0.1470 0.8710E+07 ; CHn - N, NT, NL, NZ, NE 900 #define gb_20b 0.151 0.8710E+07 #define gb_20a 0.145 0.8710E+07 ; CHn - N in (N-methylacetamide; b3lyp/6-31g**) ; #define gb_21 0.1480 0.5730E+07 ; CHn - NR (5-ring) 600 ; #define gb_22 0.1480 0.7640E+07 ; CHn - NR (6-ring) 800 ; #define gb_23 0.1480 0.8600E+07 ; O, OM - P 900 ; #define gb_24 0.1500 0.8370E+07 ; O - S 900 ; #define gb_25 0.1520 0.5430E+07 ; CHn - CHn (sugar) 600 ; #define gb_26 0.1530 0.7150E+07 ; C, CHn - C, CHn 800 #define gb_26a 0.152 0.7150E+07 #define gb_26b 0.157 0.7150E+07 ; CHn - C in N-methyl acetamide (b3lyp/6-31g**) ; #define gb_27 0.1610 0.4840E+07 ; OA - P 600 ; #define gb_28 0.1630 0.4720E+07 ; OA - SI 600 ; #define gb_29 0.1780 0.5940E+07 ; CH3 - S 900 ; #define gb_30 0.1830 0.5620E+07 ; CH2 - S 900 ; #define gb_31 0.1870 0.3590E+07 ; CH1 - SI 600 ; #define gb_32 0.1980 0.6400E+06 ; NR - FE 120 ; #define gb_33 0.2040 0.5030E+07 ; S - S 1000 ; #define gb_34 0.2000 0.6280E+06 ; NR (heme) - FE 120 ; #define gb_35 0.1000 0.2320E+08 ; HWat - OWat 1110 ; #define gb_36 0.1100 0.1210E+08 ; HChl - CChl 700 ; #define gb_37 0.1758 0.8120E+07 ; CChl - CLChl 1200 ; #define gb_38 0.1530 0.8040E+07 ; ODmso - SDmso 900 ; #define gb_39 0.1950 0.4950E+07 ; SDmso - CDmso 900 ; #define gb_40 0.1760 0.8100E+07 ; CCl4 - CLCl4 1200 ; #define gb_41 0.1633 0.8710E+07 ; HWat - HWat 1110 ; #define gb_42 0.2338 0.2680E+07 ; HChl - CLChl 700 ; #define gb_43 0.2903 0.2980E+07 ; CLChl - CLChl 1200 ; #define gb_44 0.2804 0.2390E+07 ; ODmso - CDmso 900 ; #define gb_45 0.2930 0.2190E+07 ; CDmso - CDmso 900 ; #define gb_46 0.1988 0.3970E+07 ; HMet - CMet 750 ; #define gb_47 0.2874 0.3040E+07 ; CLCl4 - CLCl4 1200 ; #define gb_48 0.1470 0.8713E+07 ; CH2* - NL 900 for lipid ; #define gb_49 0.1470 0.8713E+07 ; CH3* - NL 900 for lipid ; #define gb_50 0.1530 0.7149E+07 ; CH2* - CH2* 800 for lipid ; #define gb_51 0.1430 0.6138E+07 ; CH2* - OS 600 for lipid ; #define gb_52 0.1430 0.6138E+07 ; CH1* - OS 600 for lipid ; #define gb_53 0.1530 0.7149E+07 ; CH2* -CH1 800 for lipid ; #define gb_54 0.1480 0.8596E+07 ; P - OM 900 ; #define gb_55 0.1610 0.4842E+07 ; P - OS 600 ; #define gb_56 0.1360 0.1075E+08 ; C - OS 950 for lipid ; #define gb_57 0.1340 0.1025E+08 ; C*H1 - C*H1 -CH=CH- 880 (from Biophy. J. 73, 2269,1997) #define gb_57a 0.135 0.1025E+08 ; #define gb_58 0.150 0.750E+07 #define gb_58a 0.151 0.750E+07 #define gb_58b 0.152 0.7150E+07 ; CH3-C(R)=C(R)CH3 #define gb_59 0.109 0.123E+08 ; HC-CH2 GROMACS #define gb_60 0.154 0.7150E+07 ; C, CHn - C, CHn 800 5-mem rings e.g. c-pentane #define gb_61 0.1535 0.7150E+07 ; C2R6 - C2R6 800 6-mem rings #define gb_62 0.0970 0.2320E+08 ; HW - OW 1110 ; ;--- ; Table 2.5.3.1. ; GROMOS bond-angle bending parameters ; ; ; Bond-angle type code ; Force constant ; Ideal bond angle ; Example of usage in terms of non-bonded atom types ; ; ; ICT(H)[N] CT[N] (T0[N]) ; #define ga_1 90.00 420.00 ; NR(heme) - FE - NR(heme) 100 harmonic force const.(kcal/mol/rad^2) ; #define ga_2 96.00 405.00 ; H - S - CH2 95 ; #define ga_3 100.00 475.00 ; CH2 - S - CH3 110 ; #define ga_4 103.00 420.00 ; OA - P - OA 95 ; #define ga_5 104.00 490.00 ; CH2 - S - S 110 ; #define ga_6 108.00 465.00 ; NR, C, CR1(5-ring) 100 ; #define ga_7 109.50 285.00 ; CHn - CHn - CHn, NR(6-ring) (sugar) 60 ; #define ga_8 109.50 320.00 ; CHn, OA - CHn - OA, NR(ring) (sugar) 68 ; #define ga_9 109.50 380.00 ; H - NL, NT - H, CHn - OA - CHn(sugar) 80 ; #define ga_10 109.50 425.00 ; H - NL - C, CHn H - NT - CHn 90 ; #define ga_11 109.50 450.00 ; X - OA, SI - X 95 ; #define ga_12 109.50 520.00 ; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 ; #define ga_13 109.60 450.00 ; OM - P - OA 95 ; #define ga_14 111.00 530.00 ; CHn - CHn - C, CHn, OA, NR, NT, NL 110 #define ga_14s 111.0 795.0 ; #define ga_15 113.00 545.00 ; CHn - CH2 - S 110 ; #define ga_16 115.00 50.00 ; NR(heme) - FE - NR 10 ; #define ga_17 115.00 460.00 ; H - N - CHn 90 ; #define ga_18 115.00 610.00 ; CHn, C - C - OA, N, NT, NL 120 ; #define ga_19 116.00 465.00 ; H - NE - CH2 90 ; #define ga_20 116.00 620.00 ; CH2 - N - CH1 120 ; #define ga_21 117.00 635.00 ; CH3 - N - C, CHn - C - OM 120 ; #define ga_22 120.00 390.00 ; H - NT, NZ, NE - C 70 ; #define ga_23 120.00 445.00 ; H - NT, NZ - H 80 ; #define ga_24 120.00 505.00 ; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 ; #define ga_25 120.00 530.00 ; P, SI - OA - CHn, P 95 ; #define ga_26 120.00 560.00 ; N, C, CR1 (6-ring, no H) 100 ; #define ga_27 120.00 670.00 ; NZ - C - NZ, NE 120 ; #define ga_28 120.00 780.00 ; OM - P - OM 140 ; #define ga_29 121.00 685.00 ; O - C - CHn, C CH3 - N - CHn 120 #define ga_29a 123.0 685.0 ; O - C - CHn in N-methylacetamide (b3lyp/6-31g**) ; #define ga_30 122.00 700.00 ; CH1, CH2 - N - C 120 ; #define ga_31 123.00 415.00 ; H - N - C 70 #define ga_31a 118.0 480.00 ; #define ga_32 124.00 730.00 ; O - C - OA, N, NT, NL C - NE - CH2 120 #define ga_32a 122.0 730.0 ; O - C -N in N-methylacetamid (b3/6-31g**) ; #define ga_33 125.00 375.00 ; FE - NR - CR1 (5-ring) 60 ; #define ga_34 125.00 750.00 ; - 120 #define ga_34a 123.0 750.0 ; #define ga_35 126.00 575.00 ; H, HC - 5-ring 90 ; #define ga_36 126.00 640.00 ; X(noH) - 5-ring 100 ; #define ga_37 126.00 770.00 ; OM - C - OM 120 ; #define ga_38 132.00 760.00 ; 5, 6 ring connnection 100 ; #define ga_39 155.00 2215.0 ; SI - OA - SI 95 ; #define ga_40 109.50 434.00 ; HWat - OWat - HWat 92 ; #define ga_41 107.57 484.00 ; HChl - CChl - CLChl 105 ; #define ga_42 111.30 632.00 ; CLChl - CChl - CLChl 131 ; #define ga_43 97.40 469.00 ; CDmso - SDmso - CDmso 110 ; #define ga_44 106.75 503.00 ; CDmso - SDmso - ODmso 110 ; #define ga_45 108.53 443.00 ; HMet - OMet - CMet 95 ; #define ga_46 109.50 618.00 ; CLCl4 - CCl4 - CLCl4 131 ; #define ga_47 126.00 615.00 ; CH2-C*H1-C*H1 96 (from Biophy. J. 73, 2269,1997) #define ga_47H 117.0 550.0 ; HC-CH1-C*H1 ; #define ga_48 112.20 315.00 ; C*H1-CH2-CH2 64 (from Biophy. J. 73, 2269,1997) ; #define ga_49 112.00 530.00 ; CHn - CHn - CHn hydrocarbon 6-ring hydrocarbon ; #define ga_50 120.00 700.00 ; HC - C - O ; 6, 6 rings conection ; #define ga_51 119.00 750.00 ; CHn - C - HC ? ; #define ga_52 112.0 420.00 ; CHn - CHn -CHn e.g. c-hexane #define ga_53 109.5 330.46 ; HC-CHn-CHn gromacs #define ga_54 104.5 540.00 ; CH2-CH2-CH2 5-ring hydrocarbon #define ga_55 124.0 615.00 ; CHn-C*H1=C*H1-CHn,R trans #define ga_56 111.5 530.0 ; C2R6 - C2R6 - C2R6 #define ga_57 104.00 434.00 ; HWat - OWat - HWat 92 #define ga_58 124.00 700.00 ; CH1, CH2 - N - C 120 ; #define ga_59 110.00 545.00 ; CHn - CH2 - S 110 ; #define ga_60 126.00 750.00 ; - 120 #define ga_61 112.0 610.0 ; geminal CHn - C0 - CHn ; ; Table 2.5.4.1 ; GROMOS improper (harmonic) dihedral angle parameters ; ; ; Improper dihedral-angle type code ; Force constant ; Ideal improper dihedral angle ; Example of usage ; ; ; ICQ(H)[N] CQ[N] (Q0[N]) ; #define gi_1 0.0 167.42309 #define gi_1a 0.0 33.5 ; planar groups 40 ; #define gi_2 35.26439 334.84617 #define gi_2a 35.26439 33.5 ; tetrahedral centres 80 ; #define gi_3 0.0 669.69235 ; ; ; heme iron 160 ; Table 2.5.5.1 ; GROMOS (trigonometric) dihedral torsional angle parameters ; ; ; Dihedral-angle type code ; Force constant ; Phase shift ; Multiplicity ; Example of usage in terms of non-bonded atom types ; ; ; ICP(H)[N] CP[N] PD[N] NP[N] ; ;**** GROMOS96 43A1 parameters : gd_1 to gd_21 ; #define gd_1 180.000 5.86 2 ; -C-C- 1.4 ; #define gd_2 180.000 7.11 2 ; -C-OA- (at ring) 1.7 ; #define gd_3 180.000 16.70 2 #define gd_3a 180.000 14.5 2 ; -C-OA- (carboxyl) 4.0 ; #define gd_4 180.000 33.50 2 ; -C-N, NT, NE, NZ,NR- 8.0 ; #define gd_5 180.000 41.80 2 ; -C-CR1- (6-ring) 10.0 ; #define gd_5b 180.000 101.3 2 ; G. D. Smith et al JPC A, 102:1200-1208, 1998. ; trans -C=C- ; #define gd_6 0.000 0.00 2 ; -CH1 (sugar)-NR(base)- 0.0 ; #define gd_7 0.000 0.42 2 ; O-CH1-CHn-no O 0.1 ; #define gd_8 0.000 2.09 2 ; O-CH1-CHn-O 0.5 ; #define gd_9 0.000 3.14 2 ; -OA-P- 0.75 ; #define gd_10 0.000 16.70 2 ; -S-S- 4.0 ; #define gd_11 0.000 1.05 3 ; -OA-P- 0.25 ; #define gd_12 0.000 1.26 3 ; -CHn-OA(no sugar)- 0.3 ; #define gd_13 0.000 2.93 3 ; -CH2-S- 0.7 ; #define gd_14 0.000 3.77 3 ; -C,CHn,SI-NT,NL,OA(sugar)- 0.9 ; #define gd_15 0.000 4.18 3 ; HC-C-S- 1.0 ; #define gd_16 0.000 5.44 3 ; HC-C-C- 1.3 ; #define gd_17 0.000 5.86 3 ; ; -CHn,SI-CHn- 1.4 Gromos96 45A3 values #define gd_17c 0.000 5.92 3 ; #define gd_17d 0.0 7.75 3 ;Choline CH3*-N-CH2*-CH2* ; #define gd_18 0.000 0.00 4 ; -NR-FE- 0.0 ; #define gd_19 180.000 1.00 6 ; -CHn-N,NE- 0.24 ; #define gd_20 0.000 1.00 6 ; -CHn-C,NR (ring), CR1- 0.24 ; #define gd_21 0.000 3.77 6 ; -CHn-NT- 0.9 ; #define gd_22 180.0 1680.0 1 #define gd_23 0.0 1680.0 1 ;***** 43A1-S3 parameters ;***** #define gd_24 180.0 1.0 3 #define gd_25 180.0 15.0 1 ; gd_kw* (KW type) functions--implicitly include 1-4 interactions. ; Use of gd_kw* dihedral function for A-B-C-D requires removal of ; the 1-4 pair (A-D) interaction. ; E F ; | | ; For dihedrals with branched central bonds, A-B-C-D, additional 1-4 pairs ; such as D-E, A-F, may be required to be removed depending on whether ; the fitted function(s) have the (extra) 1-4 interactions implicitly ; built in. ;***** ; #define gd_kw4 6.9677 18.2203 2.6034 -27.7914 0.0 0.0 ; =CH-CH2-CH2-CH3, =CH-CHn-CHn-CHn- in 1-pentene ; #define gd_kw4a1 6.2979 22.4445 3.6316 -32.1312 0.0 0.0 ; =CH-CH2-CH2-CH3, =CH-CHn-CHn-CHn- in cis 2-hexene ; #define gd_kw4a1H 6.5663 22.1019 2.4944 -30.8888 0.0 0.0 ; =CH-CH2-CH2-CH3, =CH-CHn-CHn-CHn- in cis 2-hexene ; use with explicit H on unsatd carbons ; #define gd_kw5 3.9135 0.9352 -3.6895 -4.1205 2.0273 0.9340 ; -CH2-CH2-C(carbonyl)-OA- (CCSD(t)) for both Sn1 and Sn2 chains ; in addition, remove 1-4 pair: CH2-O(carbonyl oxygen) ; #define gd_kw7 3.6097 19.6399 14.0532 -41.7525 -9.8933 15.2582 ; -CH2*-CH2*-CH2*-C (carbonyl C)- fitted to PyCOOCH3 (b3lyp/6-31g**) ; #define gd_kw9 69.0960 -12.4818 -90.3226 21.6813 26.2366 -14.2095 ; -CHn-NH-CO-CHn- in SM ; fitted to CH3CONHCH3 ; in addition, remove 1-4 pairs: CHn-O, H-O, and H-CHn ; #define gd_kw10 4.2623 -4.8876 -3.7933 0.8277 2.1864 2.1514 ; -N(H)-CO-CH2-CH2- in SM fitted b3lyp/6-31g** to CH3-NHCO-CH2-CH3 ; in addition, remove 1-4 pair O-CH2 ; # define gd_kw11 3.6698 18.1626 10.6919 -34.0341 -2.0330 9.0650 ; -C(carbonyl C)-CH2-CH2-CH2-CH2- (b3lyp/6-31g**) in CH3NHCO-CH2CH2CH3 ; #define gd_kw12 10.7386 -14.4433 3.2583 -4.6663 -4.0010 9.4580 ; -CH2-CO-NH-CH2 amide in SM ; in addition, remove 1-4 pair: CH2-H ; #define gd_kw20 6.4647 16.7016 4.8515 -28.0178 0.0 0.0 ; for -CH2*-CHn*-CHn*-CH2* (fitted for hexane CCSD(t)) ; for non-branched long alkane chains ; #define gd_kw30 2.4908 8.2614 1.0094 -11.1008 0.0 0.0 ; fitted for EtOH dihe (ccsd(t)/6-31g(2df,p))//b3lyp/6-31g(2df,p)) #define gd_kw31 3.0857 9.2571 0.0 -12.3428 0.0 0.0 ; fitted for c-hexanol dih ?? ; #define gd_kw32 54.9582 -9.5297 -38.6803 -6.7482 0.0 0.0 ; -CH2-C-O-CH2- fitted for CH3COOCH3 (b3lyp/6-31g**) ; CCSD(T) results similar to the b3lyp/6-31g** results ; in,addition, remove 1-4 pair HC2-O(carbonyl oxygen) ; #define gd_kw33 3.0098 8.1125 -0.1847 -10.9377 0.0 0.0 ;H-OA-CH1-CH3 for i-propanol at ccsd(t)/6-31g(2df,p)//b3lyp/6-31g(2df,p) level ; remove all 1-4 pairs (CH3 : 0 charge; H : 0 vdw) ; #define gd_kw34 4.3488 -13.2311 0.5335 17.0669 0.0 0.0 ; fitted for CH3-CH2-CH1=CH2 (1-pentene) model dih ; for -CH2-CH2-CH=CH- (ccsd(t)) ; #define gd_kw34a1 4.9747 -1.7915 7.9916 -2.8817 -8.3020 9.3376 ; fitted (CCSD(t) for cis -(CH2)-CH=CH-CH2-CH2- in cis-2-pentene ; #define gd_kw34a1H 10.7899 -1.0593 6.2239 -0.8315 -9.3759 9.5287 ; fitted (CCSD(t) for cis -(CH2)-CH=CH-CH2-CH2- in cis-2-pentene ; use with explicit H on the unsatd carbons. ; #define gd_kw34b 4.1250 -12.9979 1.1515 16.6883 0.0 0.0 ; fitted (CCSD(t) for -(CH2)-CH=CH-CH2-CH2- in trans-2-pentene ; #define gd_kw34c 3.5069 -11.8297 3.8680 11.6568 -2.0340 3.7648 ; refinement of gd_kw34b ; #define gd_kw35 5.2931 15.8794 0.0 -21.1726 0.0 0.0 ; ; fitted for H-N-CH2-CH3+ [ccsd(t)/6-31g(2df,p)//b3lyp/6-31g(2df,p)] ; rm all 1-4 interactions H-CH3 ; #define gd_kw36 9.9906 29.9330 -0.0037 -39.9199 0.0 0.0 ; fitted for Me-N-CH2-CH3+ ;rm all 1-4 interactions CH3-CH3 ; alternatively, use gd_17d ; #define gd_kw41 4.5269 19.2865 4.3427 -39.9963 1.4451 12.5124 ; =C-CH2*-CH2*-Carbonyl C- ; fitted for Me-4-hexenoate (b3lyp/6-31**) ; remove 1-4 pair (=C/carbonyl C) ;******* ; gd_s* (KW type) functions for dihedral A-B-C-D, ; require explicit 1-4 (A-D) interactions ; ;******* #define gd_swc1 8.18 2.04 0.0 -8.72 0.0 0.0 ; -C(carbonyl)-OA-CHn-CHn- Sn2 chain #define gd_swc1a 1.6208 7.7937 5.3119 -12.0422 -3.6908 3.5848 ; -C(carbonyl)-OA-CHn-CHn- Sn1 chain or use gd_kw1a ; #define gd_swc5 8.1206 2.3598 -7.9193 -1.7111 0.9112 0.4638 ; -CH2-CH2-C(carbonyl)-OA- (CCSD(t))for both Sn1 and Sn2 chains ; alternateively, use gd_kw5 ; #define gd_swc6n 9.5761 18.1619 -5.7260 -34.7386 10.1726 2.5538 ; (Me3)N-CH2-CH2-O- in choline; fitted to b3lyp/6-31g** ; ;gd_swc7 #define gd_swc7 6.4950 18.1257 -0.4123 -21.3676 0.0 0.0 ; -CH2*-CH2*-CH2*-C (carbonyl C)- fitted to PyCOOCH3 (b3lyp/6-31g**) ; alternatively, use gd_kw7 ; ; gd_swc8 #define gd_swc8 26.8379 -4.8370 -17.6333 -13.0792 19.7723 -11.0607 ; H3N-CH2-CH2-O- in PE fitted to b3lyp/6-31g** ; ;gd_swc10 equil to gd_kw10 #define gd_swc10 7.0063 -3.5685 -6.7518 2.2610 0.2933 1.8553 ; ; gd_swc12 equivalent to gd_kw12 #define gd_swc12 9.9078 -10.3926 -3.2420 -2.1275 2.5849 3.3720 ; #define gd_swc20 6.4598 18.8263 -0.4115 -24.8746 0.0 0.0 ; for -CH2*-CHn*-CHn*-CH2* (fitted for hexane CCSD(t)) ; Alternatively use gd_kw20 ; #define gd_swc32b 51.4707 16.4461 -44.3865 -23.4094 -4.9554 9.0920 ; -CH2-C-O-CH2- fitted for CH3COOCH3 (b3lyp/6-31g**) ; CCSD(T) results similar to the b3lyp/6-31g** results ; For Sn2 chain ; #define gd_swc32a 47.3721 21.4838 -62.6198 -15.3930 10.2693 3.1451 ; -CH2-C-O-CH2- fitted for CH3COOCH3 (b3lyp/6-31g**) ; CCSD(T) results similar to the b3lyp/6-31g** results ; For Sn1 chain ; #define gd_swc34a2 10.0741 -12.8319 -8.1795 16.4747 0.9261 -0.8221 ; fitted (b3lyp/6-31g** for cis,cis-2,5-heptdiene ; #define gd_swc41a 3.4820 21.9534 2.3772 -40.1170 1.1191 13.377 ; =C-CH2*-CH2*-Carbonyl C- ; fitted for Me-4-hexenoate (b3lyp/6-31**) ; Sn-1 chain ; #define gd_swc41b 3.7409 20.8947 4.4656 -39.1218 -1.2645 13.4396 ; =C-CH2*-CH2*-Carbonyl C- ; fitted for Me-4-hexenoate (b3lyp/6-31**) ; Sn-2 chain ; #define gd_s0911 1.05 3.15 6.28 -4.2 0.0 0.0 ; sum of gd_9 and gd_11 ; ; get the constraint distances for dummy atom constructions #include "ff_dum.itp" [ constrainttypes ] ; now the constraints for the rigid NH3 groups MNH3 C 2 DC_MNC1 MNH3 CH1 2 DC_MNC2 MNH3 CH2 2 DC_MNC2 MNH3 MNH3 2 DC_MNMN ; and the angle-constraints for OH and SH groups in proteins: CH2 H 2 DC_CO CH1 H 2 DC_CO C H 2 DC_CO P H 2 DC_PO ; bond-, angle- and dihedraltypes for specbonds: [ bondtypes ] S S 2 gb_33 NR FE 2 gb_32 [ angletypes ] CH1 CH2 S 2 ga_15 CH2 S S 2 ga_5 CR1 NR FE 2 ga_33 NR FE NR 2 ga_16 [ dihedraltypes ] S S 1 gd_10 NR FE 1 gd_18 CH2 S 1 gd_13 ;