REMARK Name = BDB050207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.421 2.006 1.255 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 3.287 1.551 1.101 0.00 0.00 +0.220 C ATOM 3 N LIG 1 2.996 0.320 0.499 0.00 0.00 -0.269 N ATOM 4 C LIG 1 1.706 0.093 -0.169 0.00 0.00 +0.118 C ATOM 5 C LIG 1 0.524 0.751 0.564 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.893 2.242 0.685 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.226 3.208 1.079 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.665 2.501 1.909 0.00 0.00 -0.139 S ATOM 9 C LIG 1 -2.030 1.020 0.828 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -3.395 1.175 0.160 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.292 0.270 0.745 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -5.616 0.146 0.367 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -6.072 0.974 -0.653 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -5.202 1.892 -1.260 0.00 0.00 +0.016 A ATOM 15 N LIG 1 -3.674 -0.469 1.735 0.00 0.00 -0.284 N ATOM 16 H LIG 1 -4.111 -1.178 2.306 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.861 1.998 -0.856 0.00 0.00 +0.025 A ATOM 18 BR LIG 1 -2.792 3.272 -1.752 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 -2.342 -0.119 1.873 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -1.577 -0.628 2.680 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -0.862 0.588 -0.126 0.00 0.00 +0.053 C ATOM 22 C LIG 1 2.097 2.341 1.617 0.00 0.00 +0.101 C ENDROOT BRANCH 3 23 ATOM 23 C LIG 1 4.066 -0.606 0.240 0.00 0.00 +0.072 A ATOM 24 C LIG 1 5.086 -0.823 1.188 0.00 0.00 +0.147 A ATOM 25 F LIG 1 5.032 -0.246 2.398 0.00 0.00 -0.203 F ATOM 26 C LIG 1 6.129 -1.715 0.952 0.00 0.00 +0.078 A ATOM 27 C LIG 1 6.156 -2.419 -0.240 0.00 0.00 +0.126 A ATOM 28 F LIG 1 7.151 -3.283 -0.477 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.153 -2.254 -1.188 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.107 -1.357 -0.947 0.00 0.00 +0.029 A ENDBRANCH 3 23 BRANCH 21 31 ATOM 31 C LIG 1 -1.105 -0.771 -0.792 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -1.606 -0.812 -2.106 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -1.862 -2.030 -2.740 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -1.619 -3.223 -2.068 0.00 0.00 +0.018 A ATOM 35 BR LIG 1 -1.966 -4.872 -2.924 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 -1.122 -3.209 -0.769 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -0.868 -1.989 -0.135 0.00 0.00 +0.005 A ENDBRANCH 21 31 TORSDOF 2