Consensus Bond Charge Increments Fitted to Electrostatic Potential or Field of Many
Compounds. Application to the MMFF94 Training Set.
BRUCE L. BUSH*^, CHRISTOPHER I. BAYLY+, and THOMAS A. HALGREN
^
TABLE A-II. __________________________________________________________
Consensus BCI parameters and BCI values fitted to individual molecules.
PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD 3 13 22 53 147 145 148 126 127 243 367 377 AM04a 112 93 NH13a 148 146 AR02a 105 104 AM01a 429 433 AM13a 130 88 OH10a 138 143 AR21a 166 162 AM02b 289 311 CA02a 51 42 OR02b 137 148 AR25a 132 131 AM04a 327 334 CO04a 122 107 54 34 61 NH14a 116 120 AM06a 431 439
5 75 79 OH10a 57 79 OH08a 127 127 285 131 138
AM02b 52 50 OR02b 32 45 SR07a 131 130 SR07a 131 137
AM04a 138 117 73 13 53 150 127 127 291 173 193
AM13a 149 127 NH13a 4 41 NC08a 127 127 SR01a 176 196
AN02a 41 58 88 21 6 151 187 166 SR07a 166 189
TABLE A-II. Continued
PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD PARM 1000*ESP 1000*FLD 417 79 34 NC08a 421 430 AR07a 39 51 478 171 172 AR06a 66 51 453 419 442 AR08a 39 14 AR09a 193 185 AR09a 44 15 NC06a 419 442 AR09a 2 8 496 121 137 AR25a 60 1 461 72 89 AR25a 3 39 NC12a 121 137
439 17 24 AR07a 86 102 472 257 291 498 153 174
AR08a 13 2 471 15 29 AR09a 299 327 NC12a 153 174 449 421 430 AR06a 32 40
a
TABLE A-III. _________________________________________________________
Residuals for bond-charge-increment fits to the electrostatic field.
---- Absolute Residual a --- --- Relative RMS b
---Mol
TABLE A-IV. __________________________________________________________
Dominant inverse eigenvalues and inverse condition numbers.
Mol ----1/AMIN ---- 1/CONDITION NUMBER
---CODE FLD_BCI ESP_BCI ESP_bnd ESP_atm FLD_BCI ESP_BCI ESP_bnd ESP_atm
