REMARK Name = BDB042951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.104 1.903 -1.064 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.413 1.703 0.142 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.683 2.482 1.215 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.560 3.478 1.012 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.185 3.750 -0.146 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.955 2.942 -1.207 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.403 0.735 0.269 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.135 1.169 -0.361 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.040 0.460 0.453 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.147 -0.152 -0.346 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.825 1.153 -0.204 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.055 1.405 1.034 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.767 -0.437 1.446 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -2.092 0.296 1.633 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.286 1.140 0.011 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.021 1.376 -1.350 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.546 2.664 -2.041 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.926 0.205 -2.332 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.870 -0.058 0.815 0.00 0.00 +0.023 C BRANCH 19 20 ATOM 20 C LIG 1 5.382 0.012 1.149 0.00 0.00 +0.001 C ATOM 21 C LIG 1 5.726 1.247 1.988 0.00 0.00 +0.009 C BRANCH 20 22 ATOM 22 C LIG 1 5.793 -1.292 1.883 0.00 0.00 +0.087 C BRANCH 22 23 ATOM 23 N LIG 1 7.225 -1.405 2.198 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 7.479 -2.588 3.022 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 8.118 -1.366 1.024 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 7.867 -2.394 -0.096 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 O LIG 1 8.855 -2.308 -1.128 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 8.611 -1.252 -2.048 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.938 1.134 -2.196 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.344 -0.824 -1.660 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.145 -0.223 -2.073 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -3.081 -1.037 -2.490 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.187 -2.427 -2.434 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.373 -3.005 -2.004 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.482 -4.339 -1.972 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.458 -2.221 -1.638 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -7.154 -0.048 -0.140 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -6.584 -0.060 -1.425 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -7.103 0.453 -2.414 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -8.453 0.650 -0.010 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.266 2.157 0.180 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -9.365 0.086 1.079 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.659 -1.711 1.678 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.373 -0.346 1.071 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15