REMARK Name = BDB011821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.147 0.083 0.062 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.161 -0.923 0.611 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.526 -2.108 0.693 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.099 -0.499 1.029 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.558 0.882 1.183 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.073 2.047 0.513 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.704 3.294 0.784 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.729 3.443 1.712 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.165 2.338 2.402 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.056 2.093 -0.513 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.752 3.242 -0.666 0.00 0.00 +0.241 C ATOM 12 O LIG 1 0.978 4.030 0.254 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.588 1.094 2.139 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.431 0.836 -1.045 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.483 0.006 -0.765 0.00 0.00 +0.231 C ATOM 16 N LIG 1 2.324 -0.647 -0.424 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.365 -1.625 -0.148 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.535 1.235 -0.816 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.728 -0.878 -1.013 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 N LIG 1 5.549 -0.975 0.212 0.00 0.00 -0.306 NA ATOM 21 H LIG 1 5.774 -0.026 0.519 0.00 0.00 +0.123 HD BRANCH 20 23 ATOM 22 C LIG 1 5.916 -1.747 2.490 0.00 0.00 +0.020 C ATOM 23 C LIG 1 4.945 -1.711 1.317 0.00 0.00 +0.078 C ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 4.419 -2.218 -1.702 0.00 0.00 +0.025 C ATOM 25 C LIG 1 5.675 -2.955 -2.150 0.00 0.00 +0.006 C ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 26 ATOM 26 C LIG 1 -2.023 -1.609 1.384 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -3.328 -1.647 0.591 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.615 -1.735 1.219 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -5.794 -1.691 0.415 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -7.066 -1.745 1.050 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -7.188 -1.862 2.435 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -6.051 -1.935 3.219 0.00 0.00 +0.002 A ATOM 33 BR LIG 1 -8.710 -1.675 0.081 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.649 -1.599 -0.986 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -4.401 -1.590 -1.596 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.792 -1.877 2.619 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -3.256 -1.649 -0.816 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -2.037 -1.661 -1.443 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -1.778 -2.943 -2.021 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 40 ATOM 40 C LIG 1 1.352 3.454 -2.027 0.00 0.00 +0.261 C BRANCH 40 41 ATOM 41 S LIG 1 1.212 5.149 -2.527 0.00 0.00 -0.025 S ATOM 42 O LIG 1 -0.169 5.569 -2.373 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 1.844 5.240 -3.833 0.00 0.00 -0.174 OA ATOM 44 C LIG 1 2.226 6.088 -1.404 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 10