REMARK Name = BDB017995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.143 -0.523 0.502 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -2.048 0.844 -0.069 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.613 1.052 -1.460 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.669 1.967 -1.401 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.377 2.366 -2.515 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.997 1.815 -3.738 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.939 0.895 -3.824 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.840 2.269 -5.169 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.881 2.380 -0.095 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.594 3.023 0.216 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.237 0.505 -2.678 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.993 1.772 0.786 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.987 1.941 1.997 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.550 1.238 0.044 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.032 0.282 1.136 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.490 0.163 1.114 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.141 1.110 1.564 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.058 -0.945 0.473 0.00 0.00 -0.271 N ATOM 19 C LIG 1 1.263 -2.156 0.251 0.00 0.00 +0.115 C ATOM 20 C LIG 1 -0.147 -1.851 -0.204 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.816 -1.001 0.866 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.261 2.722 0.191 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.054 3.496 -0.963 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.101 2.897 -2.165 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.198 4.866 -0.887 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 0.442 5.793 -2.317 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 0.248 5.496 0.353 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.044 4.748 1.512 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.208 3.374 1.431 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 3.487 -1.098 0.373 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.363 -0.575 1.337 0.00 0.00 +0.025 A ATOM 32 C LIG 1 5.749 -0.737 1.225 0.00 0.00 +0.029 A ATOM 33 C LIG 1 6.275 -1.415 0.128 0.00 0.00 +0.088 A ATOM 34 C LIG 1 5.431 -1.955 -0.839 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.046 -1.792 -0.714 0.00 0.00 +0.025 A BRANCH 33 36 ATOM 36 S LIG 1 8.034 -1.617 -0.012 0.00 0.00 -0.006 S ATOM 37 O LIG 1 8.281 -2.620 -1.030 0.00 0.00 -0.170 OA ATOM 38 O LIG 1 8.558 -1.776 1.331 0.00 0.00 -0.170 OA ATOM 39 C LIG 1 8.577 -0.051 -0.643 0.00 0.00 +0.200 C ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -3.198 -1.414 0.045 0.00 0.00 +0.092 C BRANCH 40 42 ATOM 41 C LIG 1 -5.085 -3.011 0.469 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -3.784 -2.435 1.073 0.00 0.00 -0.025 C ATOM 43 C LIG 1 -4.135 -1.736 2.398 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -2.848 -3.622 1.350 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5