REMARK Name = BDB016641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.222 -0.687 0.375 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 0.375 -1.852 0.703 0.00 0.00 +0.136 C ATOM 3 C LIG 1 0.540 -3.083 -0.165 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.029 -4.137 0.612 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.274 -5.394 0.099 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.007 -5.588 -1.256 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.511 -4.545 -2.057 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.291 -7.133 -1.961 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.219 -3.727 1.922 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.573 -4.298 2.676 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.272 -3.279 -1.512 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.871 -2.393 2.096 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.965 -1.773 3.145 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.082 -1.316 0.751 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -0.874 0.194 0.975 0.00 0.00 +0.141 C ATOM 16 N LIG 1 -1.981 1.012 0.535 0.00 0.00 -0.227 N ATOM 17 C LIG 1 -1.974 1.784 -0.597 0.00 0.00 +0.221 A ATOM 18 C LIG 1 -3.187 2.418 -0.576 0.00 0.00 +0.063 A ATOM 19 C LIG 1 -3.884 1.964 0.603 0.00 0.00 +0.097 A ATOM 20 C LIG 1 -5.172 2.432 0.903 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -5.677 3.359 -0.043 0.00 0.00 +0.061 A ATOM 22 C LIG 1 -4.939 3.782 -1.204 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.643 3.324 -1.525 0.00 0.00 +0.016 A ATOM 24 O LIG 1 -0.936 1.855 -1.434 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 0.026 0.800 -1.316 0.00 0.00 +0.251 C ATOM 26 N LIG 1 -3.107 1.096 1.272 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 0.389 0.495 0.152 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -2.038 -2.056 1.670 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -2.764 -3.147 1.165 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.600 -3.496 -0.122 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -3.645 -3.873 1.968 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -4.514 -5.213 1.325 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -3.821 -3.519 3.302 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -3.111 -2.439 3.825 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.227 -1.715 3.018 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 -7.039 3.892 0.223 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -7.745 3.606 1.171 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.456 4.761 -0.715 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -8.351 5.020 -0.410 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 2.442 -0.869 -0.389 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.825 2.026 -1.153 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.914 0.976 -1.312 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.422 0.269 -0.205 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.875 0.621 1.074 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.784 1.665 1.238 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.257 2.368 0.128 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 5.208 2.626 -2.321 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.405 4.222 -3.623 0.00 0.00 +0.048 C ATOM 49 C LIG 1 6.130 3.710 -2.220 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7