REMARK Name = BDB026538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.161 -1.194 -0.402 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.571 0.119 -0.820 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.053 -0.058 -1.225 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -2.229 -0.150 -2.748 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.632 -1.165 -0.454 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.045 -2.468 -0.773 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.538 -2.412 -1.042 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.583 -1.196 -0.967 0.00 0.00 +0.311 C ATOM 9 O LIG 1 1.958 -0.608 -1.972 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.432 -1.976 -0.265 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 3.249 -1.409 -0.193 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.156 -1.341 1.155 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 2.908 0.954 2.108 0.00 0.00 +0.124 A ATOM 14 N LIG 1 2.093 0.151 1.397 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 0.943 -0.315 1.945 0.00 0.00 +0.079 A ATOM 16 C LIG 1 0.561 0.039 3.230 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -0.566 -0.437 3.777 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.374 0.887 3.966 0.00 0.00 +0.043 A ATOM 19 C LIG 1 2.568 1.341 3.404 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 4.146 1.369 1.575 0.00 0.00 -0.283 N ATOM 21 H LIG 1 4.327 2.331 1.829 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 7.028 1.213 -2.442 0.00 0.00 +0.065 C ATOM 23 C LIG 1 6.093 0.947 -1.329 0.00 0.00 +0.035 A ATOM 24 N LIG 1 5.377 -0.212 -1.237 0.00 0.00 -0.280 N ATOM 25 H LIG 1 5.366 -0.994 -1.884 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 4.607 -0.286 -0.136 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 4.754 0.908 0.454 0.00 0.00 +0.146 A ATOM 28 C LIG 1 5.710 1.694 -0.239 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.101 -1.226 -0.465 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -4.749 -0.074 0.267 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.756 0.678 -0.343 0.00 0.00 +0.163 A ATOM 32 F LIG 1 -6.145 0.388 -1.594 0.00 0.00 -0.202 F ATOM 33 C LIG 1 -6.366 1.729 0.335 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -7.329 2.445 -0.262 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -5.989 2.049 1.635 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -4.991 1.304 2.263 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.377 0.247 1.584 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8