REMARK Name = BDB042982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.352 -1.850 -0.612 0.00 0.00 +0.280 A ATOM 2 C LIG 1 2.077 -1.607 -1.144 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.823 -1.980 -2.419 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 2.845 -2.517 -3.106 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.087 -2.730 -2.636 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 4.348 -2.391 -1.360 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.032 -1.033 -0.442 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.252 -0.826 -1.112 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.044 0.010 -0.108 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.992 -0.790 0.802 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.174 -0.202 0.132 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.298 0.719 -0.631 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.014 0.859 0.581 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.232 -0.068 0.641 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.878 -1.133 -0.776 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 -4.421 -2.413 -0.028 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.878 -3.506 -1.005 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.520 -2.136 0.997 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.002 -0.463 -1.652 0.00 0.00 +0.052 C BRANCH 19 20 ATOM 20 C LIG 1 -5.520 0.984 -1.420 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 O LIG 1 -4.532 1.898 -1.927 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -4.950 3.251 -1.970 0.00 0.00 +0.194 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -5.964 1.261 0.043 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 -6.906 2.398 0.243 0.00 0.00 -0.306 NA ATOM 25 C LIG 1 -7.099 2.614 1.683 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -8.205 2.154 -0.393 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 3.600 -1.528 0.712 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 5.612 -0.872 1.826 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.809 -1.875 1.262 0.00 0.00 +0.143 A ATOM 30 C LIG 1 5.186 -3.219 1.383 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.366 -3.550 2.051 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.136 -2.545 2.629 0.00 0.00 +0.124 A ATOM 33 F LIG 1 8.255 -2.872 3.286 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.762 -1.211 2.543 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 5.828 1.499 1.068 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.161 0.527 1.821 0.00 0.00 +0.250 C ATOM 37 O LIG 1 4.190 0.778 2.534 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 6.860 1.305 0.017 0.00 0.00 +0.070 C ATOM 39 C LIG 1 8.261 1.059 0.576 0.00 0.00 +0.028 C ATOM 40 C LIG 1 6.485 0.287 -1.052 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 4.278 3.257 0.258 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.364 2.879 1.254 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 13