REMARK Name = BDB011825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.710 0.595 -0.435 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.168 0.046 0.685 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.258 -0.827 1.449 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.440 0.596 0.797 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.870 1.764 0.081 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.036 2.886 -0.157 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.569 3.985 -0.864 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.889 4.004 -1.311 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.714 2.923 -1.052 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.310 3.003 0.344 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -0.734 4.220 0.902 0.00 0.00 +0.241 C ATOM 12 O LIG 1 0.043 5.126 1.226 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 3.210 1.822 -0.359 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.256 1.915 0.078 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -1.765 -1.257 -1.717 0.00 0.00 +0.231 C ATOM 16 N LIG 1 -1.798 -0.356 -0.673 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -2.286 -0.723 0.145 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -0.997 -1.156 -2.669 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.752 -2.444 -1.533 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 N LIG 1 -3.865 -2.025 -0.643 0.00 0.00 -0.306 NA ATOM 21 H LIG 1 -4.463 -1.367 -1.144 0.00 0.00 +0.123 HD BRANCH 20 23 ATOM 22 C LIG 1 -5.720 -2.653 0.801 0.00 0.00 +0.020 C ATOM 23 C LIG 1 -4.657 -3.155 -0.164 0.00 0.00 +0.078 C ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -3.180 -3.023 -2.893 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -4.080 -2.108 -3.717 0.00 0.00 +0.006 C ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 26 ATOM 26 C LIG 1 2.378 -0.095 1.683 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 3.005 -1.423 1.236 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.726 -2.181 2.228 0.00 0.00 -0.010 A ATOM 29 C LIG 1 4.311 -3.421 1.864 0.00 0.00 -0.016 A ATOM 30 C LIG 1 5.017 -4.190 2.804 0.00 0.00 +0.023 A ATOM 31 C LIG 1 5.163 -3.748 4.114 0.00 0.00 +0.018 A ATOM 32 C LIG 1 4.610 -2.539 4.505 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 6.122 -4.794 5.362 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.189 -3.889 0.556 0.00 0.00 +0.012 A ATOM 35 C LIG 1 3.511 -3.148 -0.408 0.00 0.00 +0.046 A ATOM 36 C LIG 1 3.904 -1.770 3.575 0.00 0.00 +0.010 A ATOM 37 C LIG 1 2.929 -1.919 -0.089 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 2.288 -1.148 -1.019 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 2.199 -1.611 -2.361 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 40 ATOM 40 C LIG 1 -2.198 4.444 1.152 0.00 0.00 +0.261 C BRANCH 40 41 ATOM 41 S LIG 1 -2.846 5.513 -0.103 0.00 0.00 -0.025 S ATOM 42 O LIG 1 -2.499 4.958 -1.398 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 -4.239 5.750 0.233 0.00 0.00 -0.174 OA ATOM 44 C LIG 1 -1.988 7.060 0.091 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 10