REMARK Name = BDB011591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.184 -1.269 -0.093 0.00 0.00 +0.150 A ATOM 2 N LIG 1 1.084 -0.636 0.485 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.023 -1.071 -0.216 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.451 -0.672 -0.143 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.283 -1.608 -0.983 0.00 0.00 -0.241 N ATOM 6 C LIG 1 -1.717 -2.492 -1.925 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.358 -2.619 -1.960 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.045 -3.290 -2.597 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.369 -3.208 -2.689 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.458 -1.975 -1.101 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.792 -2.125 -1.025 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.683 -1.498 -0.882 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -4.319 -1.383 0.300 0.00 0.00 +0.112 A ATOM 14 N LIG 1 -5.696 -1.259 0.402 0.00 0.00 -0.315 N ATOM 15 C LIG 1 -6.293 -1.191 1.727 0.00 0.00 +0.152 C ATOM 16 C LIG 1 -6.535 -1.260 -0.719 0.00 0.00 +0.270 A ATOM 17 O LIG 1 -7.759 -1.174 -0.647 0.00 0.00 -0.266 OA ATOM 18 C LIG 1 -5.833 -1.366 -2.037 0.00 0.00 +0.107 A ATOM 19 CL LIG 1 -6.780 -1.319 -3.474 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 -4.499 -1.478 -2.086 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -1.650 0.787 -0.592 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.227 1.786 0.229 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -2.767 1.537 1.612 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.380 3.092 -0.283 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -1.957 3.417 -1.569 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.147 5.023 -2.154 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.387 2.448 -2.381 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.241 1.148 -1.898 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 32 ATOM 29 C LIG 1 6.193 -0.809 0.924 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.647 0.162 0.176 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.351 -0.008 -0.156 0.00 0.00 +0.231 A ATOM 32 C LIG 1 3.580 -1.078 0.262 0.00 0.00 +0.097 A ATOM 33 C LIG 1 4.264 -2.023 0.996 0.00 0.00 +0.133 A ATOM 34 N LIG 1 5.558 -1.905 1.359 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 8.183 0.403 0.760 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.508 -0.714 1.322 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.737 0.950 -0.946 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 4.633 1.934 -1.451 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.051 0.267 1.632 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.533 1.679 1.311 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.729 -0.293 2.884 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6