REMARK Name = BDB018070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.002 0.115 0.776 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.323 1.337 0.763 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.753 2.450 0.495 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.123 1.101 1.115 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.081 1.200 -0.072 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.170 0.178 0.325 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.080 -0.243 -0.805 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.399 0.090 -0.488 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.455 -0.165 -1.337 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.155 -0.785 -2.551 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.835 -1.135 -2.887 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.428 -1.134 -3.657 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.462 0.678 0.767 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.303 0.990 1.230 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.782 -0.866 -2.007 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.379 -0.950 0.888 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.203 0.765 1.353 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.974 1.202 2.471 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.198 -0.362 1.546 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.101 -0.984 1.033 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.564 2.588 -0.453 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.779 2.886 -1.809 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.534 1.940 -2.731 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.242 4.138 -2.217 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.506 4.474 -3.885 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.499 5.126 -1.271 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.292 4.853 0.080 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.831 3.596 0.486 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.106 -0.535 -0.177 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.614 0.764 -0.037 0.00 0.00 +0.015 A ATOM 31 C LIG 1 4.263 0.977 0.275 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.375 -0.091 0.460 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.892 -1.391 0.334 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.240 -1.612 0.022 0.00 0.00 +0.015 A BRANCH 29 36 ATOM 35 O LIG 1 8.030 -1.917 -0.277 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 7.529 -0.818 -0.507 0.00 0.00 +0.267 C ATOM 37 N LIG 1 8.237 0.189 -1.128 0.00 0.00 -0.193 N ATOM 38 H LIG 1 7.773 0.917 -1.661 0.00 0.00 +0.183 HD BRANCH 37 39 ATOM 39 O LIG 1 9.511 -0.203 -1.612 0.00 0.00 -0.295 OA ATOM 40 H LIG 1 9.576 -1.132 -1.297 0.00 0.00 +0.241 HD ENDBRANCH 37 39 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 41 ATOM 41 C LIG 1 -2.125 -1.892 1.721 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.310 -3.137 1.932 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.013 -4.068 0.782 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.963 -4.496 1.864 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 6