REMARK Name = BDB025033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.684 -0.538 0.683 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.655 0.343 1.065 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.018 1.688 1.555 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.160 2.677 0.391 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.061 2.180 2.637 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.644 2.223 2.114 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.269 0.929 1.449 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.898 0.612 1.295 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.195 1.359 1.654 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.253 0.676 1.263 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -0.879 -0.562 0.767 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.501 -0.571 0.688 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.435 -1.461 0.161 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.793 -1.134 0.298 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.244 0.032 0.939 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.561 -1.709 0.342 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.789 -1.636 0.369 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.924 -1.736 -1.158 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.943 -2.802 -1.580 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.525 -4.154 -0.970 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.423 -4.090 0.556 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.462 -2.995 1.014 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.410 -2.530 -1.248 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.247 -3.421 -1.170 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.773 -1.251 -1.067 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.112 -0.530 -1.163 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.005 -0.796 0.364 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.918 0.053 0.738 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.647 1.221 1.289 0.00 0.00 +0.130 C BRANCH 29 30 ATOM 30 C LIG 1 -2.999 1.912 -0.015 0.00 0.00 +0.052 A ATOM 31 N LIG 1 -3.846 1.275 -0.871 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 -4.160 1.940 -2.010 0.00 0.00 +0.220 A ATOM 33 C LIG 1 -3.617 3.153 -2.392 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -2.736 3.773 -1.517 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.427 3.152 -0.311 0.00 0.00 +0.024 A BRANCH 32 36 ATOM 36 O LIG 1 -4.987 1.294 -2.889 0.00 0.00 -0.417 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.299 1.292 -2.347 0.00 0.00 +0.542 C ATOM 38 F LIG 1 -7.091 0.632 -3.231 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.758 2.571 -2.312 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8