REMARK Name = BDB020611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 1.277 -0.733 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.281 1.200 -1.168 0.00 0.00 -0.015 A ATOM 3 C LIG 1 -0.059 0.645 -2.552 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.692 1.654 -0.325 0.00 0.00 +0.067 A ATOM 5 N LIG 1 0.287 2.220 0.918 0.00 0.00 -0.315 N ATOM 6 C LIG 1 -1.051 2.322 1.315 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.118 2.924 2.555 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.201 3.203 2.932 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 0.690 4.024 4.542 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.042 2.775 1.938 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -2.048 1.817 0.443 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -2.974 -0.624 -1.364 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -2.427 -1.105 -0.658 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.805 0.726 -1.541 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -3.493 1.437 -2.261 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.096 -1.340 -1.926 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 -8.193 -1.894 2.166 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -7.195 -1.678 1.070 0.00 0.00 +0.016 A ATOM 19 N LIG 1 -6.041 -2.419 1.117 0.00 0.00 -0.326 N ATOM 20 H LIG 1 -5.885 -3.067 1.879 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 -5.021 -2.326 0.205 0.00 0.00 +0.254 A ATOM 22 O LIG 1 -3.996 -2.992 0.325 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 -5.217 -1.364 -0.930 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -6.361 -0.643 -0.974 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -6.718 0.370 -2.025 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.368 -0.806 0.067 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 2.182 1.575 -0.666 0.00 0.00 +0.217 C ATOM 28 C LIG 1 2.726 2.950 -1.061 0.00 0.00 +0.059 C BRANCH 27 29 ATOM 29 O LIG 1 2.892 1.036 0.456 0.00 0.00 -0.483 OA BRANCH 29 30 ATOM 30 C LIG 1 4.074 0.382 0.272 0.00 0.00 +0.122 A ATOM 31 C LIG 1 4.638 -0.129 1.437 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.857 -0.822 1.405 0.00 0.00 +0.026 A ATOM 33 C LIG 1 6.559 -1.045 0.210 0.00 0.00 +0.029 A ATOM 34 C LIG 1 5.972 -0.504 -0.948 0.00 0.00 +0.026 A ATOM 35 C LIG 1 4.751 0.193 -0.924 0.00 0.00 +0.047 A BRANCH 33 36 ATOM 36 N LIG 1 7.786 -1.719 0.171 0.00 0.00 -0.336 N ATOM 37 C LIG 1 8.274 -2.379 1.380 0.00 0.00 +0.129 C ATOM 38 C LIG 1 8.215 -2.318 -1.093 0.00 0.00 +0.129 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 7