molstructMAC68_Aug__2_1994_19:14:51 prolinol/right 0x1900 Written by Molecular Mechanics on Sun Jan 25 15:50:18 1998 Using Data Dictionary 4/15/94 9:16 AM Version 7 local_transform -0.003340 -0.054922 -0.115945 0.000000 0.020581 0.114252 -0.054713 0.000000 0.126633 -0.020015 0.005835 0.000000 -0.426217 -0.033018 -0.016139 1.000000 object_class connector property dflag MoleculeEditor noUnit 0 1 HEX property objCls1 MoleculeEditor noUnit 0 1 NAME property objID1 MoleculeEditor noUnit 0 1 INTEGER property objCls2 MoleculeEditor noUnit 0 1 NAME property objID2 MoleculeEditor noUnit 0 1 INTEGER ID dflag objCls1 objID1 objCls2 objID2 1 0xa0 atom 2 bond 1 2 0xa0 atom 1 bond 1 3 0xa0 atom 1 bond 2 4 0xa0 atom 4 bond 2 5 0xa0 atom 4 bond 3 6 0xa0 atom 6 bond 3 7 0xa0 atom 2 bond 4 8 0xa0 atom 3 bond 4 9 0xa0 atom 3 bond 5 10 0xa0 atom 6 bond 5 11 0xa0 atom 4 bond 6 12 0xa0 atom 5 bond 6 13 0xa0 atom 5 bond 7 14 0xa0 atom 7 bond 7 15 0xa0 atom 2 bond 8 16 0xa0 atom 8 bond 8 17 0xa0 atom 2 bond 9 18 0xa0 atom 9 bond 9 19 0xa0 atom 3 bond 10 20 0xa0 atom 13 bond 10 21 0xa0 atom 3 bond 11 22 0xa0 atom 14 bond 11 23 0xa0 atom 10 bond 12 24 0xa0 atom 1 bond 12 25 0xa0 atom 1 bond 13 26 0xa0 atom 11 bond 13 27 0xa0 atom 4 bond 14 28 0xa0 atom 12 bond 14 29 0xa0 atom 6 orbital 1 30 0xa0 atom 7 orbital 2 31 0xa0 atom 7 orbital 3 32 0xa0 atom 15 bond 15 33 0xa0 atom 6 bond 15 34 0xa0 atom 15 bond 16 35 0xa0 atom 16 bond 16 36 0xa0 atom 17 bond 17 37 0xa0 atom 18 bond 17 38 0xa0 atom 18 bond 18 39 0xa0 atom 19 bond 18 40 0xa0 atom 19 bond 19 41 0xa0 atom 20 bond 19 42 0xa0 atom 20 bond 20 43 0xa0 atom 21 bond 20 44 0xa0 atom 21 bond 21 45 0xa0 atom 22 bond 21 46 0xa0 atom 22 bond 22 47 0xa0 atom 17 bond 22 48 0xa0 atom 5 bond 23 49 0xa0 atom 23 bond 23 50 0xa0 atom 24 bond 24 51 0xa0 atom 30 bond 24 52 0xa0 atom 19 bond 25 53 0xa0 atom 25 bond 25 54 0xa0 atom 20 bond 26 55 0xa0 atom 26 bond 26 56 0xa0 atom 21 bond 27 57 0xa0 atom 27 bond 27 58 0xa0 atom 22 bond 28 59 0xa0 atom 28 bond 28 60 0xa0 atom 18 bond 29 61 0xa0 atom 7 bond 29 62 0xa0 atom 15 bond 30 63 0xa0 atom 17 bond 30 64 0xa0 atom 5 bond 31 65 0xa0 atom 29 bond 31 66 0xa0 atom 16 orbital 4 67 0xa0 atom 16 orbital 5 68 0xa0 atom 16 bond 32 69 0xa0 atom 24 bond 32 70 0xa0 atom 22 bond 33 71 0xa0 atom 30 bond 33 72 0xa0 atom 31 bond 34 73 0xa0 atom 24 bond 34 74 0xa0 atom 32 bond 35 75 0xa0 atom 37 bond 35 76 0xa0 atom 32 bond 36 77 0xa0 atom 33 bond 36 78 0xa0 atom 32 orbital 6 79 0xa0 atom 32 orbital 7 80 0xa0 atom 30 bond 37 81 0xa0 atom 34 bond 37 82 0xa0 atom 30 bond 38 83 0xa0 atom 35 bond 38 84 0xa0 atom 30 bond 39 85 0xa0 atom 36 bond 39 86 0xa0 atom 32 bond 40 87 0xa0 atom 24 bond 40 88 0xa0 atom 16 dihedral 1 89 0xa0 atom 15 dihedral 1 90 0xa0 atom 17 dihedral 1 91 0xa0 atom 18 dihedral 1 92 0xa0 atom 33 bond 41 93 0xa0 atom 38 bond 41 94 0xa0 atom 33 bond 42 95 0xa0 atom 39 bond 42 96 0xa0 atom 33 bond 43 97 0xa0 atom 40 bond 43 98 0xa0 atom 37 bond 44 99 0xa0 atom 41 bond 44 100 0xa0 atom 37 bond 45 101 0xa0 atom 42 bond 45 102 0xa0 atom 37 bond 46 103 0xa0 atom 43 bond 46 104 0xa0 atom 40 bond 47 105 0xa0 atom 43 bond 47 106 0xa0 atom 40 bond 48 107 0xa0 atom 44 bond 48 108 0xa0 atom 40 bond 49 109 0xa0 atom 45 bond 49 110 0xa0 atom 43 bond 50 111 0xa0 atom 46 bond 50 112 0xa0 atom 43 bond 51 113 0xa0 atom 47 bond 51 114 0xa0 atom 25 bond 52 115 0xa0 atom 48 bond 52 116 0xa0 atom 25 bond 53 117 0xa0 atom 49 bond 53 118 0xa0 atom 25 bond 54 119 0xa0 atom 50 bond 54 property_flags: object_class atom property sym Linus noUnit 0 2 STRING property anum Linus unit 0 1 INTEGER property chrg Linus charge_au 0 1 INTEGER property conf Linus noUnit 0 1 NAME property xyz_coordinates Linus angstrom 6 3 FLOAT property rflag Linus noUnit 0 1 HEX property dflag MoleculeEditor noUnit 0 1 HEX ID sym anum chrg conf xyz_coordinates rflag dflag 1 C 6 0 sp3 -2.506018 3.488070 0.032723 0x5042 0x2 2 C 6 0 sp3 -1.984737 4.102076 1.338538 0x5042 0x2 3 C 6 0 sp3 -2.557371 3.141993 2.384277 0x5042 0x2 4 C 6 0 sp3 -2.386017 1.978388 0.294687 0x5042 0x2 5 C 6 0 sp3 -1.106016 1.390815 -0.299317 0x5042 0x2 6 N 7 0 sp2 -2.468172 1.853607 1.736322 0x5042 0x2 7 O 8 0 sp2 -0.749579 0.208842 0.361090 0x5042 0x2 8 H 1 0 s -0.868964 4.063384 1.354415 0x5042 0x0 9 H 1 0 s -2.306940 5.159522 1.491327 0x5042 0x0 10 H 1 0 s -1.952160 3.831654 -0.872464 0x5042 0x0 11 H 1 0 s -3.579332 3.770436 -0.091530 0x5042 0x0 12 H 1 0 s -3.261571 1.451284 -0.156906 0x5042 0x0 13 H 1 0 s -1.993335 3.174784 3.345628 0x5042 0x0 14 H 1 0 s -3.631051 3.376668 2.576003 0x5042 0x0 15 C 6 0 sp2 -2.733359 0.594877 2.406380 0x5042 0x2 16 O 8 0 sp2 -3.053664 0.670129 3.569165 0x7042 0x2 17 C 6 0 sp2 -2.548879 -0.681105 1.688629 0x5042 0x2 18 C 6 0 sp2 -1.719647 -0.725120 0.560146 0x5042 0x2 19 N 7 1 sp2 -1.670329 -1.865933 -0.140592 0x5042 0x2 20 C 6 0 sp2 -2.460168 -2.910666 0.128921 0x5042 0x2 21 C 6 0 sp2 -3.300509 -2.910265 1.243687 0x5042 0x2 22 C 6 0 sp2 -3.252173 -1.817052 2.125036 0x5042 0x2 23 H 1 0 s -1.204669 1.177997 -1.389133 0x5042 0x0 24 Mg 12 0 sp3 -2.181558 -0.892730 4.634302 0x7042 0x0 25 C 6 0 sp3 -0.726299 -1.956656 -1.273080 0x5042 0x2 26 H 1 0 s -2.432062 -3.783569 -0.512433 0x5042 0x0 27 H 1 0 s -3.965323 -3.746291 1.431359 0x5042 0x0 28 H 1 0 s -4.013377 -1.715973 2.899911 0x5042 0x0 29 H 1 0 s -0.239810 2.073205 -0.143458 0x5042 0x0 30 C 6 0 sp3 -2.011471 -2.636994 3.415607 0x5042 0x2 31 I 53 0 s -3.300183 -1.550062 6.989495 0x5042 0x0 32 O 8 0 sp3 -0.305927 -0.013448 4.941734 0x5042 0x2 33 C 6 0 sp3 0.487019 -0.855846 5.743466 0x5042 0x2 34 H 1 0 s -1.253934 -2.667145 2.592741 0x5042 0x0 35 H 1 0 s -2.748757 -3.468342 3.556396 0x5042 0x0 36 H 1 0 s -1.299304 -3.145751 4.102592 0x5042 0x0 37 C 6 0 sp3 0.373413 0.121022 3.715581 0x5042 0x2 38 H 1 0 s 0.141548 -0.767316 6.799091 0x5042 0x0 39 H 1 0 s 0.354733 -1.903896 5.385144 0x5042 0x0 40 C 6 0 sp3 1.914588 -0.351086 5.507566 0x5042 0x2 41 H 1 0 s 0.231393 -0.818232 3.131192 0x5042 0x0 42 H 1 0 s -0.057275 0.985410 3.160208 0x5042 0x0 43 C 6 0 sp3 1.837752 0.313522 4.123204 0x5042 0x2 44 H 1 0 s 2.194257 0.398855 6.285762 0x5042 0x0 45 H 1 0 s 2.653299 -1.186838 5.540225 0x5042 0x0 46 H 1 0 s 2.080334 1.400586 4.196892 0x5042 0x0 47 H 1 0 s 2.532169 -0.153438 3.384871 0x5042 0x0 48 H 1 0 s -1.033116 -1.228662 -2.058072 0x5042 0x0 49 H 1 0 s 0.304622 -1.729462 -0.917440 0x5042 0x0 50 H 1 0 s -0.717416 -2.976660 -1.719414 0x5042 0x0 property_flags: object_class bond property type Linus noUnit 0 1 NAME property rflag Linus noUnit 0 1 HEX property BondStrain Isaac kJ/mole 4 1 FLOAT property dflag MoleculeEditor noUnit 0 1 HEX ID type rflag BondStrain dflag 1 single 0xd045 0.1674 0x0 2 single 0xd045 0.2573 0x0 3 single 0xd045 0.1981 0x0 4 single 0xd045 0.0799 0x0 5 single 0xd045 0.0732 0x0 6 single 0xd045 0.0409 0x0 7 single 0xd045 0.0059 0x0 8 single 0xd045 0.0175 0x0 9 single 0xd045 0.0121 0x0 10 single 0xd045 0.0060 0x0 11 single 0xd045 0.0096 0x0 12 single 0xd045 0.0081 0x0 13 single 0xd045 0.0197 0x0 14 single 0xd045 0.0257 0x0 15 single 0xd045 0.2368 0x0 16 double 0xd045 0.0006 0x0 17 double 0xd045 0.1875 0x0 18 single 0xd045 0.0803 0x0 19 double 0xd045 0.0240 0x0 20 single 0xd045 0.0336 0x0 21 double 0xd045 0.3964 0x0 22 single 0xd045 0.4238 0x0 23 single 0xd045 0.0044 0x0 24 single 0xd045 0.0283 0x0 25 single 0xd045 0.0607 0x0 26 single 0xd045 0.0033 0x0 27 single 0xd045 0.0087 0x0 28 single 0xd045 0.1099 0x0 29 single 0xd045 0.0701 0x0 30 single 0xd045 0.0899 0x0 31 single 0xd045 0.0006 0x0 32 weak 0xd045 0.0141 0x0 33 weak 0xd045 59.0664 0x0 34 single 0xd045 0.0015 0x0 35 single 0xd045 0.0621 0x0 36 single 0xd045 0.0496 0x0 37 single 0xd045 0.0478 0x0 38 single 0xd045 0.0692 0x0 39 single 0xd045 0.0002 0x0 40 ionic 0xd045 0.0233 0x0 41 single 0xd045 0.0021 0x0 42 single 0xd045 0.0085 0x0 43 single 0xd045 0.1182 0x0 44 single 0xd045 0.0073 0x0 45 single 0xd045 0.0015 0x0 46 single 0xd045 0.1111 0x0 47 single 0xd045 0.2806 0x0 48 single 0xd045 0.0155 0x0 49 single 0xd045 0.0117 0x0 50 single 0xd045 0.0145 0x0 51 single 0xd045 0.0123 0x0 52 single 0xd045 0.0007 0x0 53 single 0xd045 0.0013 0x0 54 single 0xd045 0.0002 0x0 property_flags: object_class orbital property chrg Linus charge_au 0 1 INTEGER property rflag Linus noUnit 0 1 HEX property dflag MoleculeEditor noUnit 0 1 HEX ID chrg rflag dflag 1 -2 0x4001 0x0 2 -2 0x4001 0x0 3 -2 0x4001 0x0 4 -2 0x5041 0x0 5 -1 0x5041 0x0 6 -2 0x4001 0x0 7 -2 0x4001 0x0 property_flags: object_class dihedral property rflag MoleculeEditor noUnit 0 1 HEX property angle MoleculeEditor degree 2 1 FLOAT property dflag MoleculeEditor noUnit 0 1 HEX ID rflag angle dflag 1 0x5040 -165.05 0x0 property_flags: object_class calculation_history property calc_source Isaac noUnit 0 1 NAME property version Isaac noUnit 0 10 STRING property date_time Isaac noUnit 0 25 STRING property calc_energy Isaac kJ/mole 6 1 FLOAT property calc_comment Isaac noUnit 0 1 STRING property dflag MM noUnit 0 1 HEX property calc_gradient MM Kcal/mol/angstrom 6 1 FLOAT property calc_server MM noUnit 0 31 STRING ID calc_source version date_time calc_energy calc_comment dflag 1 MM 2.0 Mon_Apr__2_18:50:36_1990 229.308482 ~ 0x0 2 MM 2.0 Tue_Apr_10_09:00:47_1990 237.603759 ~ 0x0 3 MM ~ current_time 309.747844 ~ 0x0 4 MM ~ current_time 309.757527 ~ 0x0 5 MM 3.7 Sun_Jan_25_15:50:14_1998 309.752502 ~ 0x0 property_flags: ID calc_gradient calc_server 5 0.029608 :This_Macintosh property_flags: 1 00 00 2 00 00 3 00 00 4 00 00