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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