!BIOSYM molecular_data 4 !DATE: Mon Sep 21 10:02:26 1998 INSIGHT generated molecular data file #topology @column 1 element @column 2 atom_type cvff @column 3 charge_group cvff @column 4 isotope @column 5 formal_charge @column 6 charge cvff @column 7 switching_atom cvff @column 8 oop_flag cvff @column 9 chirality_flag @column 10 occupancy @column 11 xray_temp_factor @column 12 connections @assembly ETHANE_ALL @molecule ETHANE ETHL_1:C1 C c3 eth1 0 0 -0.3000 1 0 8 1.0000 0.0000 C2 H11 H12 H13 ETHL_1:H11 H h eth1 0 0 0.1000 0 0 8 1.0000 0.0000 C1 ETHL_1:H12 H h eth1 0 0 0.1000 0 0 8 1.0000 0.0000 C1 ETHL_1:H13 H h eth1 0 0 0.1000 0 0 8 1.0000 0.0000 C1 ETHL_1:C2 C c3 eth2 0 0 -0.3000 1 0 8 1.0000 0.0000 C1 H21 H22 H23 ETHL_1:H21 H h eth2 0 0 0.1000 0 0 8 1.0000 0.0000 C2 ETHL_1:H22 H h eth2 0 0 0.1000 0 0 8 1.0000 0.0000 C2 ETHL_1:H23 H h eth2 0 0 0.1000 0 0 8 1.0000 0.0000 C2 @molecule ETHANE_CELL_SOLVENA WTR_1:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_1:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_1:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA2 WTR_2:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_2:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_2:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA3 WTR_3:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_3:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_3:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA4 WTR_4:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_4:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_4:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA5 WTR_5:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_5:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_5:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA6 WTR_6:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_6:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_6:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA7 WTR_7:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_7:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_7:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA8 WTR_8:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_8:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_8:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA9 WTR_9:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_9:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_9:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA10 WTR_10:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_10:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_10:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA11 WTR_11:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_11:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_11:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA12 WTR_12:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_12:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_12:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA13 WTR_13:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_13:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_13:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA14 WTR_14:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_14:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_14:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA15 WTR_15:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_15:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_15:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA16 WTR_16:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_16:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_16:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA17 WTR_17:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_17:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_17:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA18 WTR_18:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_18:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_18:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA19 WTR_19:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_19:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_19:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA20 WTR_20:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_20:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_20:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA21 WTR_21:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_21:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_21:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA22 WTR_22:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_22:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_22:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA23 WTR_23:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_23:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_23:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA24 WTR_24:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_24:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_24:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA25 WTR_25:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_25:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_25:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA26 WTR_26:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_26:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_26:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA27 WTR_27:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_27:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_27:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA28 WTR_28:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_28:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_28:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA29 WTR_29:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_29:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_29:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA30 WTR_30:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_30:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_30:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA31 WTR_31:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_31:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_31:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA32 WTR_32:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_32:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_32:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA33 WTR_33:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_33:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_33:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA34 WTR_34:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_34:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_34:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA35 WTR_35:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_35:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_35:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA36 WTR_36:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_36:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_36:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA37 WTR_37:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_37:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_37:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA38 WTR_38:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_38:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_38:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA39 WTR_39:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_39:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_39:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA40 WTR_40:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_40:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_40:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA41 WTR_41:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_41:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_41:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA42 WTR_42:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_42:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_42:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA43 WTR_43:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_43:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_43:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA44 WTR_44:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_44:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_44:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA45 WTR_45:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_45:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_45:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA46 WTR_46:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_46:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_46:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA47 WTR_47:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_47:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_47:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA48 WTR_48:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_48:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_48:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA49 WTR_49:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_49:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_49:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA50 WTR_50:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_50:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_50:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA51 WTR_51:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_51:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_51:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA52 WTR_52:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_52:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_52:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA53 WTR_53:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_53:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_53:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA54 WTR_54:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_54:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_54:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA55 WTR_55:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_55:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_55:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA56 WTR_56:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_56:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_56:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA57 WTR_57:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_57:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_57:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA58 WTR_58:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_58:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_58:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA59 WTR_59:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_59:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_59:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA60 WTR_60:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_60:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_60:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA61 WTR_61:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_61:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_61:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA62 WTR_62:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_62:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_62:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA63 WTR_63:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_63:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_63:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA64 WTR_64:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_64:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_64:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA65 WTR_65:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_65:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_65:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA66 WTR_66:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_66:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_66:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA67 WTR_67:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_67:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_67:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA68 WTR_68:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_68:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_68:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA69 WTR_69:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_69:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_69:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA70 WTR_70:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_70:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_70:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA71 WTR_71:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_71:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_71:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA72 WTR_72:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_72:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_72:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA73 WTR_73:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_73:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_73:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA74 WTR_74:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_74:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_74:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA75 WTR_75:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_75:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_75:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA76 WTR_76:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_76:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_76:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA77 WTR_77:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_77:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_77:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA78 WTR_78:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_78:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_78:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA79 WTR_79:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_79:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_79:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA80 WTR_80:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_80:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_80:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA81 WTR_81:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_81:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_81:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA82 WTR_82:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_82:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_82:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA83 WTR_83:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_83:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_83:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA84 WTR_84:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_84:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_84:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA85 WTR_85:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_85:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_85:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA86 WTR_86:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_86:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_86:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA87 WTR_87:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_87:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_87:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA88 WTR_88:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_88:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_88:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA89 WTR_89:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_89:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_89:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA90 WTR_90:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_90:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_90:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA91 WTR_91:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_91:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_91:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA92 WTR_92:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_92:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_92:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA93 WTR_93:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_93:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_93:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA94 WTR_94:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_94:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_94:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA95 WTR_95:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_95:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_95:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA96 WTR_96:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_96:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_96:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA97 WTR_97:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_97:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_97:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA98 WTR_98:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_98:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_98:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA99 WTR_99:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_99:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_99:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA100 WTR_100:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_100:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_100:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA101 WTR_101:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_101:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_101:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA102 WTR_102:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_102:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_102:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA103 WTR_103:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_103:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_103:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA104 WTR_104:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_104:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_104:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA105 WTR_105:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_105:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_105:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA106 WTR_106:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_106:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_106:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA107 WTR_107:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_107:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_107:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA108 WTR_108:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_108:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_108:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA109 WTR_109:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_109:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_109:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA110 WTR_110:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_110:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_110:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA111 WTR_111:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_111:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_111:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA112 WTR_112:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_112:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_112:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA113 WTR_113:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_113:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_113:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA114 WTR_114:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_114:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_114:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA115 WTR_115:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_115:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_115:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA116 WTR_116:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_116:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_116:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA117 WTR_117:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_117:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_117:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA118 WTR_118:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_118:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_118:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA119 WTR_119:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_119:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_119:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA120 WTR_120:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_120:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_120:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA121 WTR_121:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_121:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_121:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 @molecule ETHANE_CELL_SOLVENA122 WTR_122:O1 O o* hoh 0 0 -0.8200 1 0 8 1.0000 0.0000 H11 H12 WTR_122:H11 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 WTR_122:H12 H h* hoh 0 0 0.4100 0 0 8 1.0000 0.0000 O1 #symmetry @periodicity 3 XYZ @group (P1) ! #end