REMARK Name = BDB028895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.042 1.125 -0.931 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.425 1.510 0.325 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.330 0.585 0.797 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.871 0.772 2.126 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.407 1.940 2.743 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.483 2.779 2.135 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.892 2.231 4.075 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.642 -0.021 2.658 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.509 -0.401 -0.210 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.959 2.614 0.956 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.690 -0.039 -1.268 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.364 -1.571 -0.241 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.741 -1.443 -0.018 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.591 -2.562 -0.045 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.037 -3.826 -0.296 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.658 -3.950 -0.519 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -3.966 -5.502 -0.833 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.824 -2.834 -0.496 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.044 -2.308 0.189 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.495 -1.171 0.277 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.872 -3.385 0.295 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.864 -3.227 0.402 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.524 -4.327 0.146 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.829 -4.950 -0.333 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.241 -5.710 -0.518 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.124 1.858 -1.783 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.769 2.055 -0.270 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.069 2.526 0.310 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.322 1.529 -1.471 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.996 0.876 -2.267 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.386 1.220 0.271 0.00 0.00 +0.124 A ATOM 32 N LIG 1 4.605 1.801 1.470 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.582 2.449 2.071 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.312 2.556 1.534 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.103 3.424 2.402 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.067 1.957 0.297 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.125 1.285 -0.325 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 10.565 -1.248 -2.502 0.00 0.00 +0.073 C ATOM 39 C LIG 1 9.228 -0.796 -2.029 0.00 0.00 +0.076 A ATOM 40 S LIG 1 7.847 -0.941 -3.091 0.00 0.00 -0.075 S ATOM 41 C LIG 1 6.916 -0.279 -1.878 0.00 0.00 +0.031 A ATOM 42 C LIG 1 5.485 0.071 -1.712 0.00 0.00 +0.151 C ATOM 43 N LIG 1 5.428 0.560 -0.309 0.00 0.00 -0.304 N ATOM 44 C LIG 1 6.796 0.602 0.294 0.00 0.00 +0.163 C ATOM 45 C LIG 1 7.659 0.011 -0.768 0.00 0.00 +0.071 A ATOM 46 N LIG 1 8.991 -0.276 -0.832 0.00 0.00 -0.247 NA ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7