REMARK Name = BDB030922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.838 1.000 0.888 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.293 -0.184 0.233 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.280 -1.127 -0.108 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.924 -0.941 0.168 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.212 -2.089 -0.302 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.135 -2.928 -0.886 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.523 0.240 0.812 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.369 -2.352 -0.749 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.234 -2.759 -1.087 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.481 1.193 1.163 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.217 -2.353 -0.268 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.768 -3.455 0.344 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.140 -3.517 0.273 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.910 -2.585 -0.323 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.283 -1.548 -0.884 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.958 -1.396 -0.870 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.989 -4.509 1.038 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.065 -4.030 1.915 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.780 -5.341 1.781 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.320 -5.331 0.184 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.095 -0.605 -1.480 0.00 0.00 -0.309 N ATOM 22 H LIG 1 5.035 -0.731 -1.130 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 3.606 0.774 -1.546 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.496 1.565 -2.532 0.00 0.00 +0.103 C ATOM 25 N LIG 1 5.902 1.702 -2.112 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 6.424 0.884 -2.426 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.073 1.861 -0.667 0.00 0.00 +0.081 C ATOM 28 C LIG 1 4.825 2.380 0.039 0.00 0.00 +0.017 C ATOM 29 C LIG 1 3.627 1.447 -0.159 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -3.624 3.170 1.875 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -3.798 1.970 1.247 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -4.766 1.801 1.030 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -2.590 3.680 2.275 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -4.830 5.025 2.644 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -4.851 3.750 2.000 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -4.794 -0.544 -0.148 0.00 0.00 +0.074 C ATOM 37 C LIG 1 -5.127 -0.990 -1.585 0.00 0.00 +0.170 C ATOM 38 O LIG 1 -5.259 -2.372 -1.152 0.00 0.00 -0.378 OA ATOM 39 C LIG 1 -5.366 -1.924 0.229 0.00 0.00 +0.170 C ENDBRANCH 2 36 TORSDOF 7