REMARK Name = BDB035688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.510 -0.084 0.304 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.652 -0.481 0.975 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.853 -0.746 2.146 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.724 -0.550 -0.026 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.053 -0.890 0.155 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.890 -0.882 -0.968 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.360 -0.520 -2.231 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.005 -0.177 -2.398 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.198 -0.201 -1.264 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.256 0.111 -1.119 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.291 0.162 2.803 0.00 0.00 +0.122 A ATOM 12 C LIG 1 -2.023 -0.042 2.252 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -1.795 0.125 0.882 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -2.885 0.505 0.081 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -4.181 0.722 0.606 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.356 0.539 1.980 0.00 0.00 +0.050 A BRANCH 11 18 ATOM 17 C LIG 1 -2.565 -0.272 5.029 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.625 0.013 4.123 0.00 0.00 -0.495 OA ENDBRANCH 11 18 BRANCH 15 19 ATOM 19 C LIG 1 -5.286 1.087 -0.379 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 -5.765 -0.055 -1.243 0.00 0.00 +0.141 A ATOM 21 N LIG 1 -5.934 -1.379 -0.910 0.00 0.00 -0.320 N ATOM 22 C LIG 1 -5.693 -2.055 0.336 0.00 0.00 +0.151 C ATOM 23 C LIG 1 -6.387 -1.996 -2.039 0.00 0.00 +0.224 A ATOM 24 N LIG 1 -6.497 -1.122 -3.008 0.00 0.00 -0.138 NA ATOM 25 N LIG 1 -6.107 0.093 -2.511 0.00 0.00 -0.134 NA ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 C LIG 1 -6.483 1.909 0.112 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -6.299 3.047 1.124 0.00 0.00 +0.166 C ATOM 28 O LIG 1 -7.217 2.422 2.053 0.00 0.00 -0.379 OA ATOM 29 C LIG 1 -7.525 1.378 1.101 0.00 0.00 +0.166 C ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.444 0.210 -3.740 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.410 -0.593 -4.111 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.947 1.477 -3.741 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.348 0.156 -4.754 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.358 -1.225 -0.834 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.173 -0.017 -0.965 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.800 0.689 -0.329 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.608 -0.289 -0.779 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.322 1.090 -0.637 0.00 0.00 +0.022 C ATOM 39 C LIG 1 9.079 0.500 0.572 0.00 0.00 +0.004 C ATOM 40 C LIG 1 7.921 -0.508 0.728 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.222 -1.225 -1.805 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9