REMARK Name = BDB007383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.343 -0.803 -0.507 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.366 0.735 -0.507 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.594 1.351 0.141 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -5.197 2.238 -0.752 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.333 2.960 -0.449 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.891 2.760 0.812 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.323 1.851 1.720 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -8.310 3.625 1.258 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.519 2.233 -1.957 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.774 2.756 -2.782 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -5.171 1.131 1.383 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.460 1.339 -1.940 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.728 1.112 -2.888 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.974 1.129 0.056 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.080 -0.097 -0.257 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.948 -1.175 -0.796 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.798 -1.192 -1.817 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.937 1.534 1.525 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.940 2.900 1.854 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.953 3.806 0.864 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.932 3.327 3.182 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.936 5.005 3.563 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.922 2.391 4.213 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.925 1.029 3.909 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.938 0.603 2.578 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.038 0.235 -1.271 0.00 0.00 +0.231 C ATOM 27 N LIG 1 0.935 1.192 -0.837 0.00 0.00 -0.308 N ATOM 28 H LIG 1 0.876 1.515 0.122 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.150 -0.329 -2.358 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.090 1.606 -1.681 0.00 0.00 +0.108 C ATOM 31 C LIG 1 3.209 0.550 -1.804 0.00 0.00 +0.133 C ATOM 32 N LIG 1 3.899 1.287 -0.751 0.00 0.00 -0.282 N ATOM 33 C LIG 1 5.216 1.246 -0.378 0.00 0.00 +0.303 C ATOM 34 N LIG 1 5.821 0.042 -0.639 0.00 0.00 -0.296 N ATOM 35 H LIG 1 5.190 -0.743 -0.705 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 5.790 2.199 0.138 0.00 0.00 -0.253 OA ATOM 37 C LIG 1 3.117 2.501 -0.960 0.00 0.00 +0.133 C BRANCH 34 38 ATOM 38 C LIG 1 7.186 -0.231 -0.211 0.00 0.00 +0.074 C ATOM 39 C LIG 1 7.785 -1.357 -1.061 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.197 -1.717 -0.608 0.00 0.00 +0.002 C ATOM 41 C LIG 1 9.239 -2.065 0.876 0.00 0.00 +0.000 C ATOM 42 C LIG 1 8.645 -0.950 1.731 0.00 0.00 +0.002 C ATOM 43 C LIG 1 7.232 -0.586 1.282 0.00 0.00 +0.022 C ENDBRANCH 34 38 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 44 ATOM 44 C LIG 1 -4.354 -1.470 -1.466 0.00 0.00 +0.026 C BRANCH 44 46 ATOM 45 C LIG 1 -3.381 -3.852 -1.472 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.637 -2.990 -1.276 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -5.231 -3.272 0.116 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -5.677 -3.409 -2.337 0.00 0.00 +0.010 C ENDBRANCH 44 46 ENDBRANCH 1 44 TORSDOF 6