REMARK Name = BDB025103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.474 0.976 -1.516 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.816 0.088 -0.647 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.587 -1.093 -0.202 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.684 -0.695 0.799 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.748 -2.214 0.431 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.413 -2.345 -0.271 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.700 -1.032 -0.121 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.323 -0.953 0.173 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.421 -1.966 0.364 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.747 -1.391 0.558 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.612 -0.015 0.613 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.707 0.283 0.304 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.405 1.484 0.148 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.768 1.396 -0.162 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.423 0.166 -0.317 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.669 0.894 -1.793 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.601 0.994 0.985 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.488 0.641 2.191 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.400 1.810 2.565 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.250 2.271 1.372 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.359 2.628 0.176 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.432 1.476 -0.211 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.120 3.448 1.764 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.166 3.998 2.851 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.929 3.850 0.765 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.449 4.584 1.157 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.313 2.777 -3.018 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.662 1.909 -2.092 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.949 -2.022 0.718 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -1.825 -3.375 1.293 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.868 -2.084 -0.380 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.244 -2.206 -0.119 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -5.172 -2.244 -1.162 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -4.732 -2.165 -2.481 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -5.873 -2.212 -3.766 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -3.374 -2.051 -2.765 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -2.448 -2.008 -1.719 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6