REMARK Name = BDB031446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.032 -0.896 -0.635 0.00 0.00 +0.118 C ATOM 2 N LIG 1 0.253 0.006 -1.793 0.00 0.00 -0.275 N ATOM 3 C LIG 1 1.324 0.862 -1.610 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.818 1.640 -2.403 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.776 0.691 -0.228 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.753 1.402 0.446 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.974 1.126 1.810 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.163 0.149 2.435 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.176 -0.556 1.730 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.995 -0.287 0.380 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.435 -0.913 -0.164 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -1.954 0.151 0.602 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.295 0.185 0.999 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.168 -0.846 0.640 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -3.674 -1.902 -0.135 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -2.332 -1.932 -0.533 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 C LIG 1 -5.625 -0.793 1.026 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -6.394 -0.225 0.056 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.160 -2.026 1.252 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.857 -0.075 2.159 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 1 11 BRANCH 1 23 ATOM 21 C LIG 1 2.724 -3.756 -1.505 0.00 0.00 +0.010 C ATOM 22 C LIG 1 1.872 -2.936 -0.594 0.00 0.00 +0.023 C ATOM 23 C LIG 1 0.549 -2.325 -1.066 0.00 0.00 +0.099 C ATOM 24 C LIG 1 0.568 -3.490 -0.090 0.00 0.00 +0.044 C BRANCH 23 25 ATOM 25 O LIG 1 0.192 -2.708 -2.422 0.00 0.00 -0.385 OA ATOM 26 H LIG 1 0.768 -2.237 -3.052 0.00 0.00 +0.210 HD ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 7 27 ATOM 27 C LIG 1 4.042 1.917 2.568 0.00 0.00 +0.085 C ATOM 28 C LIG 1 3.557 3.347 2.832 0.00 0.00 +0.046 C ATOM 29 C LIG 1 4.498 1.282 3.888 0.00 0.00 +0.046 C BRANCH 27 30 ATOM 30 O LIG 1 5.218 2.006 1.753 0.00 0.00 -0.385 OA ATOM 31 H LIG 1 5.339 1.143 1.321 0.00 0.00 +0.211 HD ENDBRANCH 27 30 ENDBRANCH 7 27 BRANCH 2 32 ATOM 32 C LIG 1 -0.692 0.206 -2.887 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -1.814 1.185 -2.578 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -1.506 2.335 -1.921 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -2.516 3.197 -1.657 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -3.834 2.970 -2.013 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.063 4.101 -1.623 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.140 1.799 -2.693 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -3.117 0.897 -2.988 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8