REMARK Name = BDB011315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.524 -1.051 -0.173 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.707 0.002 -0.591 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.581 -0.371 -0.331 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.928 0.227 -0.482 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.775 -0.930 -0.023 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.970 -2.028 0.412 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.303 -3.109 0.868 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.611 -1.628 0.185 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.702 -2.077 0.299 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.173 -0.930 -0.058 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.929 -1.894 0.505 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.318 -1.882 0.482 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -7.024 -2.972 1.141 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -7.051 -0.860 -0.121 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.279 -0.814 -0.136 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.225 0.203 -0.772 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.035 1.487 -1.588 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.886 0.145 -0.734 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.107 1.479 0.365 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.094 1.429 1.771 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.246 2.592 2.529 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.410 3.818 1.891 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.595 5.251 2.824 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.421 3.892 0.500 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.268 2.729 -0.259 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.680 -1.680 -1.299 0.00 0.00 +0.129 A ATOM 27 C LIG 1 2.989 -1.071 -0.232 0.00 0.00 +0.040 A ATOM 28 C LIG 1 3.708 -0.505 0.832 0.00 0.00 +0.017 A ATOM 29 C LIG 1 5.108 -0.498 0.834 0.00 0.00 -0.036 A ATOM 30 C LIG 1 5.786 -1.080 -0.242 0.00 0.00 +0.008 A ATOM 31 C LIG 1 5.079 -1.672 -1.295 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 3.578 -2.909 -3.344 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.909 -2.225 -2.294 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 5.865 0.155 1.964 0.00 0.00 +0.155 C BRANCH 34 35 ATOM 35 C LIG 1 5.983 1.662 1.840 0.00 0.00 +0.309 C ATOM 36 O LIG 1 5.548 2.347 0.928 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 6.649 2.212 2.888 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 6.946 1.569 3.559 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 1.088 1.279 -1.195 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.657 2.264 -0.175 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.982 1.156 -2.429 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 8