REMARK Name = BDB051125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.614 0.448 -1.179 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.754 0.697 -0.519 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.946 0.727 -1.513 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.538 0.516 -0.076 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.823 0.427 1.119 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.891 0.752 0.400 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.236 -0.653 0.987 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 O LIG 1 -3.231 -0.503 1.998 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.822 -0.023 2.741 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.724 -1.650 -0.075 0.00 0.00 +0.064 C BRANCH 10 11 ATOM 11 C LIG 1 -2.808 -3.108 0.409 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -3.865 -4.917 1.829 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -3.915 -3.433 1.438 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -5.324 -3.097 0.940 0.00 0.00 +0.010 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -3.002 -3.926 -0.752 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -2.129 -4.070 -1.157 0.00 0.00 +0.210 HD ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.106 1.421 -0.283 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.895 2.913 -0.636 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.866 3.825 0.610 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.197 4.527 0.854 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.601 5.410 -0.326 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.129 4.870 -1.676 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.971 3.356 -1.650 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.917 0.452 -0.516 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.891 0.440 0.496 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.097 0.565 -1.202 0.00 0.00 +0.261 C ATOM 27 O LIG 1 4.121 0.721 -2.419 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 5.289 0.464 -0.392 0.00 0.00 +0.103 A ATOM 29 N LIG 1 5.371 -0.089 0.869 0.00 0.00 -0.351 N ATOM 30 H LIG 1 4.600 -0.512 1.368 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 6.661 -0.042 1.346 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.442 0.547 0.353 0.00 0.00 +0.003 A ATOM 33 C LIG 1 8.820 0.715 0.582 0.00 0.00 +0.048 A ATOM 34 C LIG 1 9.352 0.285 1.797 0.00 0.00 +0.124 A ATOM 35 C LIG 1 8.559 -0.302 2.776 0.00 0.00 +0.040 A ATOM 36 F LIG 1 10.663 0.441 2.027 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.188 -0.480 2.568 0.00 0.00 +0.029 A ATOM 38 C LIG 1 6.576 0.846 -0.732 0.00 0.00 +0.041 A ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 39 ATOM 39 C LIG 1 1.406 -0.764 -2.109 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 C LIG 1 1.830 -2.062 -1.505 0.00 0.00 +0.038 A ATOM 41 N LIG 1 2.957 -2.736 -1.913 0.00 0.00 -0.348 N ATOM 42 H LIG 1 3.606 -2.443 -2.634 0.00 0.00 +0.166 HD ATOM 43 C LIG 1 3.061 -3.863 -1.150 0.00 0.00 +0.196 A ATOM 44 N LIG 1 2.080 -3.948 -0.282 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 1.312 -2.835 -0.490 0.00 0.00 +0.133 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 14