REMARK Name = BDB030882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 1.475 -1.397 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.571 1.703 -2.496 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.919 1.607 -2.248 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -3.443 1.305 -1.044 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.594 1.093 -0.039 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.268 1.155 -0.178 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.954 -1.021 -0.656 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.080 0.314 -1.092 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.727 1.109 -1.623 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.899 1.053 -1.301 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.625 0.508 -1.135 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.676 1.532 -1.441 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.390 2.670 -1.760 0.00 0.00 +0.093 A ATOM 14 C LIG 1 1.518 -0.844 -0.759 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.723 2.361 -1.701 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.483 3.000 -1.893 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 2.681 -1.594 -0.539 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.136 -1.621 0.405 0.00 0.00 +0.405 C ATOM 19 N LIG 1 5.035 -1.881 -0.372 0.00 0.00 -0.250 N ATOM 20 H LIG 1 4.888 -2.877 -0.463 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.994 -2.481 0.578 0.00 0.00 -0.226 OA BRANCH 18 22 ATOM 22 O LIG 1 6.122 -0.412 1.020 0.00 0.00 -0.450 OA BRANCH 22 24 ATOM 23 C LIG 1 6.967 -0.637 3.276 0.00 0.00 +0.048 C ATOM 24 C LIG 1 7.237 -0.124 1.874 0.00 0.00 +0.230 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 25 ATOM 25 C LIG 1 -1.062 2.025 -3.851 0.00 0.00 +0.421 C ATOM 26 F LIG 1 -2.032 1.949 -4.809 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.077 1.191 -4.282 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -0.566 3.289 -3.950 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -3.038 0.788 1.229 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.222 0.469 1.742 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.244 -0.010 1.435 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -4.251 -1.365 0.681 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -5.553 -2.052 0.650 0.00 0.00 -0.314 NA ATOM 34 H LIG 1 -5.416 -3.059 0.721 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -6.466 -1.579 1.681 0.00 0.00 +0.081 C ATOM 36 C LIG 1 -6.770 -0.086 1.518 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -5.537 0.767 1.185 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 7