REMARK Name = BDB011771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.344 -0.095 0.121 0.00 0.00 +0.247 C ATOM 2 C LIG 1 2.053 1.132 -0.423 0.00 0.00 +0.254 C ATOM 3 O LIG 1 3.083 1.006 -1.095 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 1.419 2.354 -0.156 0.00 0.00 -0.237 N ATOM 5 C LIG 1 0.160 2.452 0.546 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -0.957 1.600 0.324 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.158 1.891 1.009 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.259 2.939 1.926 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.157 3.733 2.184 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.950 0.482 -0.581 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.034 3.489 1.504 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.157 -0.336 -0.795 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.189 -1.216 -1.662 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 2.034 3.591 -0.579 0.00 0.00 +0.041 A ATOM 15 C LIG 1 3.427 3.758 -0.557 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.018 4.957 -0.971 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.226 6.008 -1.421 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.843 5.862 -1.462 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.253 4.664 -1.048 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.116 -1.524 1.078 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.228 -1.264 0.065 0.00 0.00 -0.295 N ATOM 22 H LIG 1 2.402 -1.631 -0.864 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 3.138 -0.855 2.111 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.126 -2.668 0.798 0.00 0.00 +0.137 C ATOM 25 C LIG 1 3.424 -3.939 0.328 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 6.250 -3.319 1.789 0.00 0.00 +0.101 C ATOM 27 N LIG 1 4.863 -2.964 2.048 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 4.836 -2.117 2.628 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 29 ATOM 29 C LIG 1 -2.177 0.110 -1.289 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 -3.094 -0.981 -0.718 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.306 -1.276 -1.448 0.00 0.00 -0.009 A ATOM 32 C LIG 1 -5.208 -2.267 -0.967 0.00 0.00 -0.003 A ATOM 33 C LIG 1 -6.398 -2.540 -1.697 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -6.702 -1.862 -2.878 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -5.831 -0.901 -3.358 0.00 0.00 +0.002 A ATOM 36 BR LIG 1 -7.678 -3.843 -1.140 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 -4.878 -2.937 0.225 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -3.706 -2.661 0.925 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -4.659 -0.618 -2.656 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.805 -1.706 0.460 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 -1.668 -1.405 1.161 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -1.076 -2.467 1.907 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7