REMARK Name = BDB023794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.700 0.696 -2.067 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.333 -0.431 -1.377 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.222 -0.592 -0.327 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.070 -1.743 0.543 0.00 0.00 +0.264 A ATOM 5 N LIG 1 2.999 -2.531 0.162 0.00 0.00 -0.296 N ATOM 6 C LIG 1 2.575 -3.718 0.855 0.00 0.00 +0.127 C ATOM 7 C LIG 1 1.672 -4.413 -0.150 0.00 0.00 +0.029 C ATOM 8 C LIG 1 1.079 -3.274 -0.978 0.00 0.00 +0.076 C ATOM 9 C LIG 1 2.157 -2.235 -0.910 0.00 0.00 +0.115 A ATOM 10 O LIG 1 4.805 -1.990 1.492 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 5.142 0.490 -0.365 0.00 0.00 +0.017 A ATOM 12 N LIG 1 2.267 -1.213 -1.704 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 4.792 1.267 -1.457 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 6.243 0.823 0.520 0.00 0.00 +0.023 A ATOM 15 C LIG 1 7.528 1.054 0.028 0.00 0.00 +0.170 A ATOM 16 F LIG 1 7.788 0.971 -1.287 0.00 0.00 -0.202 F ATOM 17 C LIG 1 8.564 1.364 0.900 0.00 0.00 +0.201 A ATOM 18 F LIG 1 9.801 1.580 0.428 0.00 0.00 -0.199 F ATOM 19 C LIG 1 8.347 1.454 2.276 0.00 0.00 +0.167 A ATOM 20 C LIG 1 7.066 1.233 2.796 0.00 0.00 +0.081 A ATOM 21 C LIG 1 6.021 0.916 1.905 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 6.718 1.315 4.245 0.00 0.00 +0.245 C ATOM 23 O LIG 1 5.568 1.161 4.641 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 7.724 1.569 5.129 0.00 0.00 -0.325 N ATOM 25 H LIG 1 8.682 1.694 4.818 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.508 1.610 6.114 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 9.418 1.764 3.080 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 10.196 1.872 2.497 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 3.074 1.179 -3.287 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.702 0.790 -2.975 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.037 -0.098 -2.590 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 1.697 1.758 -3.032 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.523 2.962 -2.863 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 -2.718 0.495 -1.641 0.00 0.00 +0.126 A ATOM 35 N LIG 1 -3.401 1.452 -2.292 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 -2.732 2.190 -3.209 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -3.467 3.088 -3.886 0.00 0.00 -0.182 F ATOM 38 C LIG 1 -1.384 2.044 -3.515 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.737 2.915 -4.858 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 -0.672 1.078 -2.801 0.00 0.00 +0.060 A ATOM 41 C LIG 1 -1.361 0.281 -1.881 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 -5.235 -0.855 1.570 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 -5.460 -1.357 0.206 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -4.805 -0.546 -0.958 0.00 0.00 +0.086 C ATOM 45 C LIG 1 -4.992 -1.350 -2.254 0.00 0.00 +0.029 C ATOM 46 N LIG 1 -3.356 -0.324 -0.676 0.00 0.00 -0.310 N ATOM 47 C LIG 1 -3.145 0.306 0.652 0.00 0.00 +0.122 C ATOM 48 C LIG 1 -3.824 -0.504 1.776 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 -7.465 -0.718 2.539 0.00 0.00 +0.024 C ATOM 50 C LIG 1 -6.223 0.083 2.119 0.00 0.00 +0.057 C BRANCH 50 51 ATOM 51 C LIG 1 -6.501 1.283 1.247 0.00 0.00 +0.006 C ATOM 52 C LIG 1 -7.618 1.348 0.228 0.00 0.00 +0.005 C ATOM 53 C LIG 1 -7.694 2.185 1.475 0.00 0.00 +0.005 C ENDBRANCH 50 51 ENDBRANCH 42 50 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9