REMARK Name = BDB020119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 0.880 -1.444 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.241 2.130 -0.826 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.025 2.678 -0.574 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.162 1.958 -0.977 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.050 0.708 -1.606 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.772 0.181 -1.845 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.155 3.979 0.093 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.580 4.131 1.427 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -1.708 5.364 2.014 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.395 6.455 1.285 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -0.959 6.398 -0.022 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.840 5.148 -0.620 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.922 2.909 2.275 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -3.049 2.265 1.845 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.157 3.197 3.590 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.936 1.964 2.289 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.854 -1.036 -1.698 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.079 -1.600 -1.376 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.741 0.337 -1.663 0.00 0.00 +0.244 C ATOM 20 O LIG 1 2.690 1.105 -1.774 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.143 -1.685 -1.758 0.00 0.00 +0.139 C BRANCH 21 28 ATOM 22 C LIG 1 5.172 -0.616 2.721 0.00 0.00 +0.045 C ATOM 23 C LIG 1 4.548 -1.624 1.799 0.00 0.00 -0.032 A ATOM 24 C LIG 1 4.329 -2.953 2.189 0.00 0.00 +0.044 A ATOM 25 CL LIG 1 4.772 -3.520 3.760 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 3.737 -3.864 1.310 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.357 -3.460 0.030 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.574 -2.142 -0.387 0.00 0.00 -0.030 A ATOM 29 C LIG 1 4.162 -1.232 0.507 0.00 0.00 +0.010 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 30 ATOM 30 C LIG 1 -3.288 -0.080 -1.981 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -3.439 -1.240 -1.126 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -2.958 -2.527 -1.404 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -2.423 -2.993 -2.475 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -2.418 -2.279 -3.200 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -3.167 -3.235 -0.218 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.723 -4.591 -0.017 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.704 -2.398 0.747 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -3.872 -1.188 0.198 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7