REMARK Name = BDB029191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.054 -2.051 -2.577 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.884 -1.185 -1.921 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.728 -1.920 -1.118 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.668 -1.200 -0.284 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.562 0.193 -0.407 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -2.634 0.785 -1.257 0.00 0.00 +0.204 A ATOM 7 O LIG 1 -4.462 -1.752 0.473 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 -2.431 -3.296 -1.324 0.00 0.00 +0.014 A ATOM 9 N LIG 1 -1.798 0.158 -2.025 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 -1.389 -3.340 -2.239 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.997 -4.496 -0.731 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -3.350 -5.588 -1.542 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.887 -6.767 -0.991 0.00 0.00 +0.081 A ATOM 14 C LIG 1 -4.069 -6.838 0.393 0.00 0.00 +0.164 A ATOM 15 C LIG 1 -3.716 -5.749 1.193 0.00 0.00 +0.166 A ATOM 16 F LIG 1 -3.892 -5.838 2.520 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.182 -4.587 0.649 0.00 0.00 +0.050 A BRANCH 13 18 ATOM 18 C LIG 1 -4.216 -7.869 -1.943 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -3.980 -7.774 -3.142 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -4.785 -9.001 -1.437 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -4.955 -9.777 -2.059 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -4.923 -9.115 -0.438 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 -4.584 -7.953 1.008 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 -4.623 -7.753 1.965 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 0.051 -1.661 -3.442 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 1.252 -1.010 -1.379 0.00 0.00 -0.283 N ATOM 27 H LIG 1 0.477 -1.467 -0.907 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.190 -0.911 -2.757 0.00 0.00 +0.237 C ATOM 29 O LIG 1 2.013 -0.311 -3.450 0.00 0.00 -0.274 OA BRANCH 26 36 ATOM 30 C LIG 1 4.157 0.904 0.022 0.00 0.00 +0.126 A ATOM 31 N LIG 1 3.931 0.783 1.344 0.00 0.00 -0.203 NA ATOM 32 C LIG 1 2.841 0.092 1.743 0.00 0.00 +0.235 A ATOM 33 F LIG 1 2.651 -0.006 3.069 0.00 0.00 -0.182 F ATOM 34 C LIG 1 1.939 -0.509 0.882 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 0.578 -1.380 1.500 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 2.171 -0.397 -0.490 0.00 0.00 +0.060 A ATOM 37 C LIG 1 3.299 0.309 -0.912 0.00 0.00 +0.068 A BRANCH 30 40 ATOM 38 C LIG 1 7.143 0.629 0.885 0.00 0.00 +0.029 C ATOM 39 C LIG 1 6.325 1.892 0.600 0.00 0.00 +0.086 C ATOM 40 N LIG 1 5.291 1.597 -0.430 0.00 0.00 -0.310 N ATOM 41 C LIG 1 4.990 2.724 -1.348 0.00 0.00 +0.122 C ATOM 42 C LIG 1 5.222 4.084 -0.651 0.00 0.00 +0.103 C ATOM 43 N LIG 1 6.626 4.299 -0.235 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 6.689 5.249 0.874 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.283 3.015 0.103 0.00 0.00 +0.106 C ENDBRANCH 30 40 ENDBRANCH 26 36 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 46 ATOM 46 C LIG 1 -4.409 1.028 0.438 0.00 0.00 +0.134 C BRANCH 46 47 ATOM 47 C LIG 1 -3.869 1.169 1.859 0.00 0.00 +0.101 C BRANCH 47 48 ATOM 48 C LIG 1 -2.673 2.096 1.884 0.00 0.00 +0.168 C ATOM 49 O LIG 1 -1.543 1.643 1.698 0.00 0.00 -0.292 OA BRANCH 48 50 ATOM 50 C LIG 1 -2.875 3.525 2.065 0.00 0.00 +0.055 A ATOM 51 C LIG 1 -4.055 4.229 2.222 0.00 0.00 +0.119 A ATOM 52 N LIG 1 -3.704 5.543 2.351 0.00 0.00 -0.274 N ATOM 53 C LIG 1 -4.587 6.669 2.549 0.00 0.00 +0.172 C ATOM 54 N LIG 1 -2.380 5.749 2.277 0.00 0.00 -0.179 NA ATOM 55 C LIG 1 -1.876 4.524 2.111 0.00 0.00 +0.145 A ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 5 46 TORSDOF 11