REMARK Name = BDB040118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.692 -0.915 0.016 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -3.027 -2.056 -0.503 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.642 -2.253 -0.337 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.939 -1.278 0.363 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.517 -1.199 0.688 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.637 0.052 1.427 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.603 0.688 1.549 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.919 1.737 2.080 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.591 -0.163 0.873 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.949 0.046 0.719 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.882 0.517 1.934 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.068 -0.206 1.703 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.339 0.211 2.168 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.372 1.412 2.897 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.214 2.146 3.146 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.982 1.700 2.668 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.674 -0.623 1.844 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.760 -0.746 2.945 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.877 -2.174 2.709 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.603 -2.161 2.021 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.255 -0.266 0.468 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.335 -0.635 -0.477 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.609 1.179 0.349 0.00 0.00 +0.168 A ATOM 24 N LIG 1 5.951 2.112 -0.411 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.817 1.918 -1.275 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.584 3.296 -0.189 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.575 3.114 0.650 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.596 1.784 0.985 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.941 -3.457 -0.904 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.001 -3.116 -1.828 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.275 -4.160 0.054 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.770 -4.345 -1.515 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -5.981 -1.754 0.617 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.190 -0.712 -0.183 0.00 0.00 +0.081 C BRANCH 34 35 ATOM 35 N LIG 1 -5.520 -0.789 -1.614 0.00 0.00 -0.304 NA ATOM 36 H LIG 1 -5.941 -1.691 -1.831 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.291 0.364 -2.098 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.186 0.349 -3.653 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -5.884 1.861 -3.580 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -5.386 1.629 -2.138 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -7.697 0.471 -1.539 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 8