REMARK Name = BDB062394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.098 1.328 -0.650 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.465 0.113 -0.302 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.084 0.068 -0.093 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.703 1.227 -0.216 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.063 2.431 -0.552 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.318 2.483 -0.764 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.217 3.070 -0.936 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.818 3.193 -1.339 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.429 2.066 -2.217 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.913 1.776 -2.193 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.505 1.327 -0.839 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.231 1.999 0.273 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.916 3.311 -0.172 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.159 1.182 0.009 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.696 0.608 1.172 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.077 0.566 1.386 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.963 1.095 0.439 0.00 0.00 -0.033 A ATOM 18 C LIG 1 4.438 1.670 -0.724 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.055 1.712 -0.934 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 6.458 1.052 0.676 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 6.985 -0.312 0.843 0.00 0.00 -0.294 NA ATOM 22 C LIG 1 8.406 -0.302 1.252 0.00 0.00 +0.113 C ATOM 23 C LIG 1 9.379 -0.550 0.089 0.00 0.00 +0.175 C ATOM 24 O LIG 1 9.167 -1.808 -0.567 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 7.814 -2.273 -0.467 0.00 0.00 +0.175 C ATOM 26 C LIG 1 6.800 -1.123 -0.382 0.00 0.00 +0.113 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.321 -1.003 -0.189 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.289 -0.749 -0.381 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.997 -2.298 0.122 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.888 -2.766 0.340 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.190 -3.191 0.134 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.233 -3.140 1.152 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -5.267 -4.002 1.075 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.350 -4.990 -0.029 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.295 -5.763 -0.116 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.311 -4.971 -0.925 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.356 -5.658 -1.669 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.251 -4.102 -0.850 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -4.104 -2.155 2.272 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.900 -2.212 2.887 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.041 -2.353 3.238 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.279 -0.882 1.835 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 7