REMARK Name = BDB008080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.121 -0.655 -0.231 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.930 -1.466 1.123 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.153 -1.472 -0.039 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -1.837 -2.318 -0.989 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.981 -2.813 -0.363 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.892 -3.671 -0.995 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.628 -4.029 -2.318 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.507 -3.550 -2.984 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -4.721 -5.078 -3.140 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.609 -2.694 -2.333 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.002 -2.298 0.906 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.726 -2.468 1.591 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.735 -0.732 2.356 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -0.799 0.016 2.600 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.763 -1.001 3.211 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -3.914 -0.637 5.271 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -2.681 -0.298 4.456 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.205 0.829 -0.562 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -1.263 1.048 -1.421 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -1.815 0.245 -1.692 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.495 1.750 -0.128 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.915 2.332 -1.484 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 -3.046 2.375 -0.485 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -4.340 1.978 -0.852 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -5.369 1.967 0.091 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.115 2.344 1.409 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.830 2.729 1.787 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.800 2.740 0.846 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 N LIG 1 0.968 -1.266 -1.275 0.00 0.00 -0.291 NA ATOM 30 H LIG 1 1.217 -2.204 -0.949 0.00 0.00 +0.124 HD BRANCH 29 31 ATOM 31 C LIG 1 2.243 -0.539 -1.532 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 3.096 -0.536 -0.240 0.00 0.00 +0.230 C ATOM 33 N LIG 1 3.066 0.662 0.444 0.00 0.00 -0.314 N ATOM 34 H LIG 1 2.312 1.313 0.222 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 3.689 -1.532 0.167 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 3.654 0.768 1.755 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 C LIG 1 3.651 2.199 2.185 0.00 0.00 +0.006 C ATOM 38 C LIG 1 4.664 3.168 1.630 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.747 2.736 3.068 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 2.965 -1.285 -2.675 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 4.030 -0.449 -3.420 0.00 0.00 -0.015 C ATOM 42 C LIG 1 4.543 -1.237 -4.630 0.00 0.00 +0.007 C ATOM 43 C LIG 1 5.212 -0.039 -2.543 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 14