REMARK Name = BDB056363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.755 0.593 1.659 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.254 0.490 0.199 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.856 -0.196 -0.636 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.927 1.166 -0.118 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.128 2.562 0.200 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.081 3.414 0.628 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.311 4.776 0.886 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.575 5.327 0.707 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.619 4.511 0.295 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.221 2.937 0.931 0.00 0.00 -0.262 N ATOM 11 C LIG 1 2.212 2.754 -0.056 0.00 0.00 +0.271 C ATOM 12 O LIG 1 3.163 1.986 0.122 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.398 3.149 0.048 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.228 1.995 2.046 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.098 3.430 -1.375 0.00 0.00 +0.144 A ATOM 16 N LIG 1 1.661 4.718 -1.429 0.00 0.00 -0.247 NA ATOM 17 C LIG 1 1.588 5.249 -2.671 0.00 0.00 +0.131 A ATOM 18 C LIG 1 1.940 4.538 -3.811 0.00 0.00 +0.130 A ATOM 19 N LIG 1 2.386 3.262 -3.760 0.00 0.00 -0.259 NA ATOM 20 C LIG 1 2.463 2.725 -2.514 0.00 0.00 +0.143 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 1.564 -1.681 2.176 0.00 0.00 +0.230 C ATOM 22 N LIG 1 1.846 -0.382 1.795 0.00 0.00 -0.301 N ATOM 23 H LIG 1 2.600 -0.260 1.122 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 0.488 -2.011 2.676 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 2.699 -2.691 1.884 0.00 0.00 +0.137 C ATOM 26 C LIG 1 2.412 -3.337 0.526 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 3.767 -4.684 2.837 0.00 0.00 +0.101 C ATOM 28 N LIG 1 2.770 -3.641 3.011 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 1.840 -4.048 3.150 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -1.704 0.567 -1.221 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -2.236 -0.827 -0.887 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -1.755 -2.012 -1.538 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -2.293 -3.270 -1.150 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -1.845 -4.461 -1.747 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.863 -4.436 -2.730 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -0.317 -3.229 -3.136 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -0.263 -6.051 -3.508 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -3.281 -3.337 -0.162 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.749 -2.185 0.462 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -0.760 -2.038 -2.550 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -3.225 -0.941 0.118 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -3.682 0.221 0.687 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -3.977 0.135 2.082 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7