REMARK Name = BDB040243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.902 -1.198 -1.386 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.362 -0.257 -2.297 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.990 0.068 -2.310 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.173 -0.581 -1.390 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.298 -0.454 -1.159 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.557 -1.389 -0.072 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.618 -2.027 0.339 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.826 -2.852 1.208 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.703 -1.509 -0.504 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.046 -1.840 -0.480 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.861 -1.595 0.457 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.960 -0.861 -0.031 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.285 -1.024 0.447 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.460 -1.965 1.476 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.392 -2.705 1.979 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.106 -2.521 1.472 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.524 -0.130 -0.140 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.572 -0.003 -1.712 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.508 -1.227 -1.735 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.897 -2.424 -1.891 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.513 -1.187 -2.637 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.905 -0.875 -0.285 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.535 1.188 0.666 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.645 2.131 0.361 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.734 2.367 1.161 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.040 1.769 2.433 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -8.488 3.296 0.513 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -7.903 3.624 -0.613 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -6.739 2.901 -0.704 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.423 1.071 -3.278 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.357 1.651 -4.078 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.501 0.516 -4.110 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.782 2.091 -2.643 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.386 -1.513 -1.399 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 35 C LIG 1 8.119 1.898 2.066 0.00 0.00 +0.105 C ATOM 36 N LIG 1 6.964 1.651 1.211 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 6.133 0.527 1.674 0.00 0.00 +0.112 C ATOM 38 C LIG 1 6.165 -0.811 0.876 0.00 0.00 +0.176 C ATOM 39 N LIG 1 6.234 -0.630 -0.602 0.00 0.00 -0.285 NA ATOM 40 C LIG 1 6.310 0.763 -1.037 0.00 0.00 +0.100 C ATOM 41 C LIG 1 7.356 1.525 -0.201 0.00 0.00 +0.099 C BRANCH 38 42 ATOM 42 C LIG 1 7.289 -1.718 1.426 0.00 0.00 +0.406 C ATOM 43 F LIG 1 8.523 -1.209 1.224 0.00 0.00 -0.169 F ATOM 44 F LIG 1 7.253 -2.942 0.843 0.00 0.00 -0.169 F ATOM 45 F LIG 1 7.143 -1.918 2.758 0.00 0.00 -0.169 F ENDBRANCH 38 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 8