REMARK Name = BDB020729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.643 -0.099 -1.637 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.743 -0.280 -2.090 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.930 -1.460 -3.015 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.702 0.596 -1.653 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.272 1.678 -0.819 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.062 1.871 -0.430 0.00 0.00 +0.055 A ATOM 7 C LIG 1 0.154 3.012 0.341 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.141 3.544 0.465 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.983 2.719 -0.247 0.00 0.00 +0.092 A ATOM 10 C LIG 1 1.024 0.920 -0.852 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.342 3.602 0.935 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.513 3.977 0.321 0.00 0.00 +0.142 A ATOM 13 C LIG 1 3.016 3.960 -1.064 0.00 0.00 +0.090 C ATOM 14 O LIG 1 3.361 4.480 1.260 0.00 0.00 -0.359 OA ATOM 15 N LIG 1 2.753 4.448 2.502 0.00 0.00 -0.083 NA ATOM 16 C LIG 1 1.539 3.916 2.302 0.00 0.00 +0.089 A ATOM 17 C LIG 1 0.621 3.719 3.447 0.00 0.00 +0.070 C ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 1.850 -2.076 -1.080 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.267 -2.073 -0.249 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 1.741 -1.045 -1.977 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.470 -0.867 -2.945 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 2.990 -2.965 -1.067 0.00 0.00 +0.145 C BRANCH 22 28 ATOM 23 C LIG 1 5.784 -1.503 1.889 0.00 0.00 +0.195 A ATOM 24 N LIG 1 4.618 -2.122 2.223 0.00 0.00 -0.293 N ATOM 25 H LIG 1 4.401 -2.226 3.204 0.00 0.00 +0.172 HD ATOM 26 C LIG 1 3.694 -2.584 1.327 0.00 0.00 +0.256 A ATOM 27 O LIG 1 2.640 -3.098 1.694 0.00 0.00 -0.267 OA ATOM 28 C LIG 1 4.023 -2.412 -0.128 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.187 -1.808 -0.457 0.00 0.00 -0.036 A ATOM 30 C LIG 1 5.670 -1.540 -1.856 0.00 0.00 +0.044 C ATOM 31 C LIG 1 6.086 -1.335 0.591 0.00 0.00 +0.069 A BRANCH 23 33 ATOM 32 C LIG 1 7.721 -0.407 2.746 0.00 0.00 +0.278 C ATOM 33 O LIG 1 6.511 -1.118 2.982 0.00 0.00 -0.481 OA ENDBRANCH 23 33 ENDBRANCH 22 28 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 -3.178 0.471 -2.089 0.00 0.00 +0.101 C ATOM 35 C LIG 1 -3.801 1.738 -2.707 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 -4.116 -0.220 -1.177 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 -4.367 0.424 0.120 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -5.432 -0.331 0.957 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -5.055 -1.737 1.178 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -4.845 -2.386 -0.128 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -3.778 -1.642 -0.968 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 -6.034 -2.464 2.025 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 -7.503 -2.653 1.591 0.00 0.00 +0.402 C ATOM 44 F LIG 1 -8.182 -3.347 2.535 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -8.140 -1.472 1.429 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -7.606 -3.347 0.436 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9