REMARK Name = BDB033978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.484 0.282 -2.112 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.128 0.957 -3.451 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.146 -0.041 -4.595 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -1.021 0.564 -5.691 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.768 1.958 -5.811 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.214 2.701 -4.674 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -1.032 1.951 -3.352 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.597 -0.671 -1.560 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.633 -0.063 -0.904 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.695 0.951 -0.854 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.526 -1.892 -1.707 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.784 -0.794 -0.382 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.957 0.206 -0.289 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -5.159 -0.329 0.108 0.00 0.00 -0.308 N ATOM 15 H LIG 1 -5.203 -1.280 0.446 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.812 1.390 -0.597 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.359 0.484 0.220 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -6.509 1.219 1.534 0.00 0.00 +0.058 A ATOM 19 N LIG 1 -7.100 2.440 1.483 0.00 0.00 -0.258 NA ATOM 20 C LIG 1 -7.274 3.105 2.646 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -6.905 2.604 3.881 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.326 1.344 3.927 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -6.130 0.637 2.743 0.00 0.00 +0.025 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -2.463 -1.506 0.940 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -2.117 -0.557 2.093 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -1.596 -1.286 3.339 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -2.522 -2.355 3.922 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 -3.829 -1.814 4.280 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 -4.359 -2.532 4.775 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -3.702 -1.054 4.950 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 32 ATOM 31 C LIG 1 2.950 -0.000 -1.989 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.701 -0.519 -2.229 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.566 -1.512 -2.398 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.138 1.195 -1.764 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.089 -1.037 -1.985 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 6.544 -0.950 -2.301 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.367 -0.331 -1.960 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.384 0.555 -1.462 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.589 -2.095 -2.737 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 9.049 -0.762 -2.491 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.759 -0.072 -2.085 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.934 -2.034 -0.824 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 C LIG 1 3.805 -1.354 0.510 0.00 0.00 +0.082 A ATOM 44 S LIG 1 2.326 -1.432 1.383 0.00 0.00 -0.072 S ATOM 45 C LIG 1 3.006 -0.454 2.626 0.00 0.00 +0.041 A ATOM 46 C LIG 1 4.325 -0.144 2.289 0.00 0.00 +0.079 A ATOM 47 C LIG 1 5.082 0.653 3.172 0.00 0.00 +0.030 A ATOM 48 C LIG 1 4.505 1.118 4.359 0.00 0.00 +0.022 A ATOM 49 C LIG 1 3.188 0.794 4.668 0.00 0.00 +0.042 A ATOM 50 CL LIG 1 2.493 1.373 6.135 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 2.413 0.006 3.814 0.00 0.00 +0.037 A ATOM 52 N LIG 1 4.767 -0.668 1.087 0.00 0.00 -0.244 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 17