REMARK Name = BDB008026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.101 -0.006 -0.936 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.813 -2.526 -0.601 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.636 -1.365 -1.361 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.030 -1.690 -2.712 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.421 -3.026 -2.731 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.867 -3.679 -3.887 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.911 -2.936 -5.068 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.524 -1.600 -5.094 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 2.453 -3.691 -6.519 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.080 -0.969 -3.925 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.263 -3.506 -1.458 0.00 0.00 -0.349 N ATOM 12 H LIG 1 1.452 -4.457 -1.169 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 0.594 -2.781 0.808 0.00 0.00 +0.356 C ATOM 14 O LIG 1 0.418 -1.931 1.668 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 0.663 -4.124 1.041 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 1.746 -4.489 3.175 0.00 0.00 +0.048 C ATOM 17 C LIG 1 0.443 -4.527 2.401 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.085 -0.061 0.069 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.072 0.918 1.044 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.303 1.578 1.023 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -2.000 -0.874 -0.057 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.091 1.095 2.087 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.454 1.435 1.464 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.662 2.270 2.984 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -2.210 -0.160 2.966 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.210 0.915 -0.621 0.00 0.00 -0.284 N ATOM 27 C LIG 1 2.111 0.671 0.393 0.00 0.00 +0.329 C ATOM 28 O LIG 1 3.031 1.414 0.714 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.363 2.126 -1.419 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 0.464 3.243 -0.945 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -0.792 3.455 -1.532 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.629 4.472 -1.065 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -1.213 5.282 -0.010 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -2.249 6.526 0.570 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 0.031 5.084 0.582 0.00 0.00 +0.020 A ATOM 36 C LIG 1 0.865 4.065 0.119 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9