REMARK Name = BDB040342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.384 -1.316 -0.131 0.00 0.00 -0.029 A ATOM 2 C LIG 1 4.430 -2.508 0.632 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.281 -3.041 1.251 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.085 -2.350 1.083 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.721 -2.659 1.609 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.101 -1.572 1.095 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.658 -0.682 0.326 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.341 0.325 -0.279 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.039 -1.183 0.332 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.158 -0.647 -0.279 0.00 0.00 +0.018 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 6.588 1.212 -1.576 0.00 0.00 +0.054 C ATOM 12 N LIG 1 5.866 0.626 -0.446 0.00 0.00 -0.307 NA ATOM 13 H LIG 1 6.389 0.712 0.422 0.00 0.00 +0.123 HD ATOM 14 C LIG 1 5.643 -0.785 -0.783 0.00 0.00 +0.084 C ATOM 15 C LIG 1 5.605 -0.839 -2.316 0.00 0.00 +0.025 C ATOM 16 C LIG 1 5.865 0.593 -2.764 0.00 0.00 +0.020 C BRANCH 11 18 ATOM 17 C LIG 1 7.269 3.369 -0.413 0.00 0.00 +0.005 C ATOM 18 C LIG 1 6.534 2.740 -1.588 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -1.492 -1.478 1.377 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.272 -0.405 0.916 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.658 -0.272 1.181 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -4.247 -1.304 1.930 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.501 -2.381 2.405 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.135 -2.464 2.134 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -4.513 1.002 0.607 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -5.687 1.521 1.521 0.00 0.00 +0.087 C ATOM 27 C LIG 1 -4.687 2.508 2.161 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -4.078 2.059 3.283 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.187 3.728 2.458 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -3.857 2.412 0.865 0.00 0.00 +0.087 C BRANCH 25 31 ATOM 31 C LIG 1 -4.859 0.677 -0.864 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -5.834 1.593 -1.520 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.137 1.285 -1.816 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.830 0.051 -1.561 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -7.667 2.392 -2.403 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -6.753 3.329 -2.472 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.598 2.825 -1.925 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 25 ENDBRANCH 6 19 BRANCH 3 38 ATOM 38 C LIG 1 3.335 -4.307 2.063 0.00 0.00 +0.418 C ATOM 39 F LIG 1 2.937 -4.111 3.351 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.573 -4.866 2.131 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.512 -5.271 1.566 0.00 0.00 -0.166 F ENDBRANCH 3 38 TORSDOF 7