REMARK Name = BDB020773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.939 0.144 1.093 0.00 0.00 +0.000 N ATOM 2 C LIG 1 4.139 -0.536 0.615 0.00 0.00 +0.000 C ATOM 3 C LIG 1 4.923 0.587 -0.026 0.00 0.00 +0.000 A ATOM 4 C LIG 1 4.290 1.798 0.241 0.00 0.00 +0.000 A ATOM 5 C LIG 1 4.795 3.014 -0.183 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.995 3.023 -0.917 0.00 0.00 +0.000 A ATOM 7 C LIG 1 6.641 1.784 -1.177 0.00 0.00 +0.000 A ATOM 8 C LIG 1 6.111 0.565 -0.734 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.080 1.522 1.028 0.00 0.00 +0.000 C ATOM 10 O LIG 1 2.379 2.377 1.535 0.00 0.00 +0.000 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 4.957 -1.159 1.771 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.460 -2.474 1.679 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.206 -3.038 2.721 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.466 -2.294 3.868 0.00 0.00 +0.000 A ATOM 15 CL LIG 1 7.385 -2.985 5.148 0.00 0.00 +0.000 Cl ATOM 16 C LIG 1 5.987 -0.992 3.985 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.239 -0.428 2.946 0.00 0.00 +0.000 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 6.604 4.335 -1.413 0.00 0.00 +0.000 C ATOM 19 C LIG 1 6.822 4.313 -2.933 0.00 0.00 +0.000 C ATOM 20 C LIG 1 7.921 4.633 -0.681 0.00 0.00 +0.000 C BRANCH 18 21 ATOM 21 O LIG 1 5.708 5.417 -1.138 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 6.138 6.240 -1.427 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 23 ATOM 23 C LIG 1 1.981 -0.515 1.961 0.00 0.00 +0.000 C BRANCH 23 27 ATOM 24 C LIG 1 -2.224 -0.360 0.906 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.804 -0.921 2.115 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.443 -0.958 2.430 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.524 -0.431 1.549 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.085 0.120 0.338 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.278 0.157 0.018 0.00 0.00 +0.000 A BRANCH 24 31 ATOM 30 C LIG 1 -4.793 -0.269 0.341 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.618 -0.309 0.589 0.00 0.00 +0.000 C BRANCH 30 32 ATOM 32 SI LIG 1 -6.655 -0.204 -0.014 0.00 0.00 +0.000 Si BRANCH 32 34 ATOM 33 C LIG 1 -6.435 2.194 -1.688 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -7.140 1.671 -0.430 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.866 2.610 0.752 0.00 0.00 +0.000 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 -7.050 -1.306 -1.567 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -8.543 -1.416 -1.888 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.418 -2.703 -1.516 0.00 0.00 +0.000 C ENDBRANCH 32 36 BRANCH 32 39 ATOM 39 C LIG 1 -7.615 -0.744 1.594 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -7.393 -2.212 1.976 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -9.114 -0.431 1.576 0.00 0.00 +0.000 C ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 2 42 ATOM 42 O LIG 1 3.750 -1.573 -0.286 0.00 0.00 +0.000 OA BRANCH 42 43 ATOM 43 C LIG 1 3.201 -1.169 -1.540 0.00 0.00 +0.000 C BRANCH 43 44 ATOM 44 C LIG 1 2.289 -2.255 -2.096 0.00 0.00 +0.000 C ATOM 45 C LIG 1 2.722 -3.706 -1.977 0.00 0.00 +0.000 C ATOM 46 C LIG 1 1.571 -3.206 -1.150 0.00 0.00 +0.000 C BRANCH 44 47 ATOM 47 C LIG 1 1.573 -1.846 -3.360 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 O LIG 1 0.651 -0.807 -3.067 0.00 0.00 +0.000 OA ATOM 49 H LIG 1 0.045 -1.157 -2.385 0.00 0.00 +0.000 HD ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 15