REMARK Name = BDB062726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.698 0.075 -1.162 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.918 -0.972 -0.684 0.00 0.00 +0.247 C ATOM 3 O LIG 1 2.357 -2.100 -0.478 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.476 -0.680 -0.422 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.300 -1.667 0.204 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.663 -1.460 0.448 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.237 -0.245 0.048 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.472 0.746 -0.587 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.099 0.543 -0.813 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.764 1.555 -1.526 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.211 1.444 -1.062 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.141 1.964 -0.986 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.325 3.193 -0.291 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -3.031 4.062 -1.046 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.298 3.385 -2.177 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -4.066 4.021 -3.221 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -2.786 2.122 -2.192 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -1.815 3.515 1.086 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -2.127 4.769 1.508 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -0.458 3.412 1.155 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -2.311 2.657 2.020 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 4.142 -0.122 -1.279 0.00 0.00 +0.163 C BRANCH 22 25 ATOM 23 C LIG 1 5.682 -0.320 2.181 0.00 0.00 +0.123 A ATOM 24 C LIG 1 5.019 -0.692 1.016 0.00 0.00 +0.070 A ATOM 25 C LIG 1 4.893 0.239 -0.014 0.00 0.00 +0.062 A ATOM 26 N LIG 1 5.381 1.504 0.079 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 6.023 1.834 1.218 0.00 0.00 +0.114 A ATOM 28 C LIG 1 6.197 0.968 2.281 0.00 0.00 +0.065 A BRANCH 23 30 ATOM 29 C LIG 1 5.349 -2.427 3.229 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.889 -1.111 3.278 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -2.492 -2.527 1.121 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 N LIG 1 -3.496 -3.079 0.224 0.00 0.00 -0.330 N ATOM 33 C LIG 1 -4.864 -2.951 0.323 0.00 0.00 +0.107 A ATOM 34 C LIG 1 -5.560 -2.192 1.393 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -5.459 -3.597 -0.660 0.00 0.00 -0.241 NA ATOM 36 C LIG 1 -4.459 -4.171 -1.397 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -3.231 -3.873 -0.862 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7