REMARK Name = BDB056216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.522 0.102 0.503 0.00 0.00 +0.090 C ATOM 2 C LIG 1 0.199 0.823 0.196 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -0.958 0.222 1.016 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -1.004 -1.321 0.835 0.00 0.00 +0.099 C ATOM 5 N LIG 1 0.283 -1.964 1.147 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.493 -1.819 2.135 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.361 -1.411 0.321 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.238 0.941 0.896 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 -2.914 1.232 -0.396 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -2.755 0.150 -1.483 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -2.373 2.570 -0.943 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -4.458 1.437 -0.186 0.00 0.00 +0.135 C ATOM 13 N LIG 1 -5.060 0.320 0.535 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -4.349 -0.201 1.620 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -4.613 -1.248 2.208 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.158 0.666 2.025 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 -6.325 -0.201 0.140 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -7.381 -0.419 1.048 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 -7.338 0.134 2.690 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -8.590 -0.973 0.608 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -8.769 -1.302 -0.734 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.745 -1.064 -1.646 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.536 -0.512 -1.214 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 3.897 0.154 -0.028 0.00 0.00 -0.308 N ATOM 25 H LIG 1 4.004 -0.214 0.908 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.648 0.616 -0.390 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.462 1.369 -1.339 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 5.104 0.591 -0.718 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 6.347 0.289 0.106 0.00 0.00 -0.025 A ATOM 30 C LIG 1 6.553 -0.957 0.721 0.00 0.00 +0.043 A ATOM 31 C LIG 1 7.707 -1.191 1.463 0.00 0.00 +0.124 A ATOM 32 F LIG 1 7.883 -2.385 2.044 0.00 0.00 -0.205 F ATOM 33 C LIG 1 8.678 -0.209 1.610 0.00 0.00 +0.038 A ATOM 34 C LIG 1 8.494 1.030 1.002 0.00 0.00 +0.003 A ATOM 35 C LIG 1 7.338 1.276 0.255 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 36 C LIG 1 5.138 -1.459 -2.309 0.00 0.00 +0.006 C ATOM 37 C LIG 1 5.211 0.056 -2.163 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6