REMARK Name = BDB006224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.743 -0.419 -0.073 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.863 -0.819 -1.506 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -0.607 -0.895 -2.164 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -0.361 -1.064 -3.347 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.357 -0.646 -1.115 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.679 -0.600 -1.041 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.913 -0.302 0.268 0.00 0.00 -0.264 N ATOM 8 C LIG 1 0.740 -0.164 1.014 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.266 -0.379 0.095 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.499 0.120 2.319 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.043 1.226 1.403 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.236 0.983 0.262 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -1.900 2.079 -0.566 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.334 3.373 -0.273 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.118 3.597 0.850 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.658 5.188 1.215 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.475 2.537 1.680 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.094 -1.264 -2.074 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -3.141 -2.249 -3.078 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -2.026 -2.902 -3.441 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -4.356 -2.661 -3.635 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -4.397 -3.883 -4.851 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -5.554 -2.109 -3.195 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.535 -1.156 -2.182 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.319 -0.746 -1.623 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 7 26 ATOM 26 C LIG 1 3.305 -0.149 0.698 0.00 0.00 +0.108 C ATOM 27 C LIG 1 4.152 -1.409 0.446 0.00 0.00 +0.029 C ATOM 28 C LIG 1 4.707 -1.522 -0.977 0.00 0.00 +0.033 C ATOM 29 C LIG 1 5.396 -0.239 -1.432 0.00 0.00 +0.115 C ATOM 30 C LIG 1 4.489 0.979 -1.285 0.00 0.00 +0.033 C ATOM 31 C LIG 1 3.948 1.129 0.138 0.00 0.00 +0.029 C BRANCH 29 32 ATOM 32 O LIG 1 6.566 -0.031 -0.639 0.00 0.00 -0.392 OA ATOM 33 H LIG 1 7.184 -0.752 -0.849 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 7 26 BRANCH 8 34 ATOM 34 C LIG 1 0.619 0.173 2.474 0.00 0.00 +0.032 C ATOM 35 C LIG 1 1.159 -0.928 3.385 0.00 0.00 +0.014 C ATOM 36 C LIG 1 1.172 1.554 2.820 0.00 0.00 +0.014 C ENDBRANCH 8 34 TORSDOF 5