REMARK Name = BDB011776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -1.198 1.214 0.00 0.00 +0.247 C ATOM 2 C LIG 1 0.890 0.009 1.999 0.00 0.00 +0.254 C ATOM 3 O LIG 1 1.091 -0.001 3.227 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 0.288 1.087 1.347 0.00 0.00 -0.237 N ATOM 5 C LIG 1 -0.001 1.128 -0.059 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -0.477 0.020 -0.780 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.797 0.175 -2.144 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.640 1.395 -2.800 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.148 2.486 -2.103 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.667 -1.246 -0.155 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.171 2.350 -0.753 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.478 -1.905 0.245 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.732 -3.062 -0.118 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -0.117 2.246 2.111 0.00 0.00 +0.041 A ATOM 15 C LIG 1 -1.352 2.876 1.860 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -1.756 3.994 2.595 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.931 4.504 3.593 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.290 3.890 3.863 0.00 0.00 +0.002 A ATOM 19 C LIG 1 0.691 2.768 3.131 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.409 -0.377 0.000 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.814 -1.285 0.840 0.00 0.00 -0.295 N ATOM 22 H LIG 1 3.174 -2.232 0.801 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 2.894 0.694 -0.306 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.805 -0.800 -0.514 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 4.945 -0.418 -1.940 0.00 0.00 -0.306 NA ATOM 26 H LIG 1 4.678 0.570 -2.004 0.00 0.00 +0.123 HD BRANCH 25 28 ATOM 27 C LIG 1 4.535 -2.618 -3.038 0.00 0.00 +0.020 C ATOM 28 C LIG 1 4.080 -1.178 -2.847 0.00 0.00 +0.078 C ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 5.898 -0.076 0.290 0.00 0.00 +0.025 C ATOM 30 C LIG 1 5.962 -0.518 1.747 0.00 0.00 +0.006 C ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 31 ATOM 31 C LIG 1 -1.799 -2.094 -0.549 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -3.150 -1.444 -0.269 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.122 -1.224 -1.297 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -5.328 -0.554 -0.957 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -6.302 -0.292 -1.934 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.111 -0.690 -3.253 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -4.953 -1.361 -3.615 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -7.430 -0.318 -4.552 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -5.559 -0.153 0.362 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -4.628 -0.406 1.367 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.978 -1.628 -2.648 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -3.430 -1.048 1.065 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -2.478 -1.359 2.005 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -2.590 -0.745 3.286 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 9