REMARK Name = BDB030986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.250 1.178 0.866 0.00 0.00 +0.165 A ATOM 2 C LIG 1 1.994 1.798 0.902 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.977 1.469 0.007 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.155 2.279 0.336 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.198 3.053 1.424 0.00 0.00 +0.093 A ATOM 6 C LIG 1 1.240 0.488 -0.972 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.509 -0.109 -1.046 0.00 0.00 +0.028 A ATOM 8 N LIG 1 1.504 2.776 1.734 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.039 3.210 2.474 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.518 0.239 -0.149 0.00 0.00 +0.080 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.475 2.286 -0.274 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -2.057 3.411 -0.809 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.312 3.206 -1.334 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.939 2.013 -1.350 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -3.290 0.977 -0.814 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -2.069 1.072 -0.285 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -1.425 4.752 -0.846 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.402 5.365 0.370 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.142 4.749 -1.299 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.086 5.622 -1.667 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.962 -0.233 -0.845 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -4.690 -0.122 -1.543 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.134 -1.433 -0.986 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -3.883 -2.525 -1.802 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -4.982 -3.240 -1.125 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -6.213 -2.461 -1.046 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -4.561 -3.735 0.191 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -3.921 -2.673 1.087 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -2.745 -1.990 0.391 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 4 11 BRANCH 10 30 ATOM 30 N LIG 1 4.818 -0.298 -0.196 0.00 0.00 -0.248 N ATOM 31 H LIG 1 5.477 0.072 0.477 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 5.335 -1.224 -1.051 0.00 0.00 +0.404 C ATOM 33 O LIG 1 4.767 -1.813 -1.957 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.644 -1.411 -0.727 0.00 0.00 -0.453 OA ATOM 35 C LIG 1 7.319 -2.362 -1.551 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 10 30 BRANCH 1 36 ATOM 36 O LIG 1 4.239 1.517 1.767 0.00 0.00 -0.488 OA BRANCH 36 38 ATOM 37 C LIG 1 5.258 1.050 3.875 0.00 0.00 +0.048 C ATOM 38 C LIG 1 4.081 0.746 2.967 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8