REMARK Name = BDB011302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.983 -0.532 0.889 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.148 0.058 -0.073 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.112 -0.419 0.146 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.468 -0.279 -0.452 0.00 0.00 +0.155 C ATOM 5 N LIG 1 -2.196 -1.287 0.374 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.385 -1.911 1.337 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -1.695 -2.771 2.144 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.082 -1.339 1.157 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.215 -1.408 1.656 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.082 1.113 -0.416 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.214 1.926 0.737 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -1.744 1.513 2.107 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -2.803 3.203 0.619 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.270 3.670 -0.606 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.984 5.231 -0.714 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.162 2.880 -1.739 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.575 1.617 -1.643 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 21 ATOM 18 C LIG 1 6.049 0.260 1.381 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.713 -0.518 0.341 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.396 -0.771 0.198 0.00 0.00 +0.230 A ATOM 21 C LIG 1 3.413 -0.264 1.035 0.00 0.00 +0.078 A ATOM 22 C LIG 1 3.889 0.516 2.068 0.00 0.00 +0.131 A ATOM 23 N LIG 1 5.193 0.799 2.260 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 8.258 -0.055 0.692 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.371 0.575 1.605 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.982 -1.556 -0.866 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 5.056 -2.132 -1.600 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 5 28 ATOM 28 C LIG 1 -3.566 -1.744 0.129 0.00 0.00 +0.082 C ATOM 29 C LIG 1 -4.623 -0.827 0.749 0.00 0.00 +0.050 C ATOM 30 C LIG 1 -6.015 -1.383 0.478 0.00 0.00 +0.161 C ATOM 31 O LIG 1 -6.220 -1.560 -0.924 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -5.310 -2.501 -1.492 0.00 0.00 +0.161 C ATOM 33 C LIG 1 -3.876 -2.009 -1.346 0.00 0.00 +0.050 C ENDBRANCH 5 28 BRANCH 2 34 ATOM 34 C LIG 1 1.592 0.995 -1.107 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.267 2.444 -0.756 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.122 0.619 -2.511 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6