REMARK Name = BDB050120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 -1.139 0.890 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -0.788 -1.995 2.070 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -1.954 -2.675 2.831 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -3.077 -1.718 2.983 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.815 -2.174 3.520 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.601 -1.428 1.621 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.179 -2.720 0.976 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -3.197 -3.815 0.944 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -3.227 -4.854 0.025 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -2.569 -5.885 0.170 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -4.100 -4.675 -1.190 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -2.408 -4.002 2.163 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.526 -0.846 0.729 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.960 0.070 -1.756 0.00 0.00 +0.121 A ATOM 15 C LIG 1 2.058 0.298 -0.385 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.021 -0.096 0.472 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -0.136 -0.710 -0.025 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.215 -0.953 -1.400 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.820 -0.561 -2.255 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.890 0.394 -2.703 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.077 1.071 -2.291 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.152 0.087 -1.835 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 6.290 0.833 -1.410 0.00 0.00 -0.485 OA BRANCH 23 25 ATOM 24 C LIG 1 8.340 0.922 -0.242 0.00 0.00 +0.161 A ATOM 25 C LIG 1 7.326 0.140 -0.834 0.00 0.00 +0.162 A ATOM 26 C LIG 1 7.432 -1.255 -0.818 0.00 0.00 +0.049 A ATOM 27 C LIG 1 8.527 -1.873 -0.211 0.00 0.00 +0.004 A ATOM 28 C LIG 1 9.523 -1.102 0.381 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.431 0.291 0.366 0.00 0.00 +0.049 A BRANCH 24 31 ATOM 30 C LIG 1 9.212 3.102 0.195 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.163 2.283 -0.301 0.00 0.00 -0.491 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 32 ATOM 32 C LIG 1 -3.052 0.001 -0.376 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -3.062 1.380 -0.172 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -3.508 -0.555 -1.375 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.792 1.988 1.116 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -1.385 2.320 1.537 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -2.367 3.423 1.307 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -3.610 2.225 -1.239 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -5.007 2.743 -0.945 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -5.354 4.110 -1.018 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -4.172 5.299 -1.478 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.673 4.514 -0.740 0.00 0.00 +0.060 A ATOM 43 CL LIG 1 -7.174 6.173 -0.800 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -7.649 3.571 -0.405 0.00 0.00 +0.021 A ATOM 45 C LIG 1 -7.323 2.220 -0.356 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -6.019 1.811 -0.631 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 13 32 TORSDOF 11