REMARK Name = BDB017931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.107 0.303 -0.519 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.128 1.231 -0.099 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.824 0.798 0.068 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.356 1.564 0.460 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.444 0.704 0.421 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.041 -0.679 0.136 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.350 2.752 0.721 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.426 -0.507 -0.169 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.368 -1.429 -0.571 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.030 -2.706 -0.784 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.698 -1.034 -0.748 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.798 -1.356 -1.007 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.764 -0.820 -2.311 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.454 -1.428 -3.364 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.177 -2.593 -3.134 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.029 -3.343 -4.425 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.208 -3.159 -1.863 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.521 -2.547 -0.809 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.560 0.759 -0.694 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 5.085 0.904 0.721 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.539 2.142 1.148 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.927 1.965 2.391 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.760 0.670 2.784 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.079 0.129 4.080 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.235 -0.026 1.733 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 6.845 0.395 -1.823 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.450 -0.165 -1.552 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.518 2.037 -1.350 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.019 2.626 -0.748 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -0.979 -1.503 1.311 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.851 -1.296 2.400 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -1.421 -0.201 3.369 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -1.912 -0.574 4.667 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -2.306 -1.951 4.619 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.786 -2.505 3.314 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.815 1.209 0.481 0.00 0.00 +0.147 C BRANCH 36 37 ATOM 37 C LIG 1 -3.428 1.596 -0.855 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -4.645 1.040 -1.325 0.00 0.00 -0.016 A ATOM 39 C LIG 1 -5.136 1.445 -2.584 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.464 2.394 -3.360 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -3.291 2.966 -2.878 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -2.784 2.577 -1.637 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -4.986 2.784 -4.637 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -5.400 3.103 -5.673 0.00 0.00 -0.191 NA ENDBRANCH 40 43 BRANCH 38 45 ATOM 45 C LIG 1 -5.432 0.046 -0.496 0.00 0.00 +0.191 C BRANCH 45 46 ATOM 46 O LIG 1 -6.613 -0.395 -1.153 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -7.050 -1.027 -0.558 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12