REMARK Name = BDB040525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.376 -0.642 1.468 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.098 0.405 2.045 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.498 0.437 1.988 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.247 1.814 2.726 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.232 -0.589 1.352 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.486 -1.633 0.765 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -3.229 -2.938 -0.102 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.086 -1.662 0.830 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.757 -0.575 1.269 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.442 -0.427 2.625 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.021 -0.950 3.655 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.629 0.265 2.636 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.083 0.338 3.537 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.387 0.647 1.557 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.531 1.068 1.703 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.777 0.428 0.194 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.258 0.465 0.260 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 1.129 -0.661 1.524 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 1.803 0.438 -0.577 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.723 -0.697 0.208 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.425 -1.411 0.025 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.285 1.503 -0.248 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 2.602 0.263 -1.891 0.00 0.00 +0.083 C ATOM 24 C LIG 1 2.470 1.556 -2.728 0.00 0.00 +0.027 C ATOM 25 C LIG 1 1.969 -0.869 -2.731 0.00 0.00 +0.027 C BRANCH 23 31 ATOM 26 C LIG 1 7.476 1.414 -1.146 0.00 0.00 +0.066 C ATOM 27 C LIG 1 6.334 0.443 -1.157 0.00 0.00 +0.042 A ATOM 28 N LIG 1 6.594 -0.825 -0.789 0.00 0.00 -0.241 NA ATOM 29 C LIG 1 5.556 -1.668 -0.805 0.00 0.00 +0.221 A ATOM 30 N LIG 1 4.292 -1.359 -1.141 0.00 0.00 -0.239 NA ATOM 31 C LIG 1 4.054 -0.082 -1.537 0.00 0.00 +0.059 A ATOM 32 C LIG 1 5.071 0.860 -1.545 0.00 0.00 +0.047 A ENDBRANCH 23 31 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5