REMARK Name = BDB039939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.078 0.486 -1.607 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.800 -0.890 -1.417 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.579 -1.335 -0.874 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.641 -0.364 -0.538 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.727 -0.515 0.045 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.198 0.861 0.173 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.241 1.770 -0.288 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.256 2.986 -0.360 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.918 0.985 -0.730 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.114 1.438 -1.257 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.485 1.176 0.691 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.351 0.156 1.120 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.662 0.393 1.603 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -5.071 1.735 1.658 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.226 2.770 1.262 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.945 2.490 0.781 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.636 -0.818 2.016 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.053 -1.965 2.883 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.214 -1.931 3.755 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.550 -0.615 3.250 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.449 -1.335 0.819 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.310 -0.340 0.444 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -5.578 -1.760 -0.319 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.492 -1.140 -1.540 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.228 0.003 -2.011 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -4.527 -1.803 -2.235 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -4.042 -2.772 -1.496 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.709 -2.753 -0.296 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 1.290 -2.801 -0.686 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.376 -3.259 -1.583 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.384 -3.598 -0.820 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.776 -3.073 0.545 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.410 0.919 -2.187 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.853 0.957 -0.875 0.00 0.00 +0.133 C ATOM 35 C LIG 1 6.836 0.756 -2.013 0.00 0.00 +0.116 C ATOM 36 N LIG 1 5.541 0.508 -1.356 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 5.614 1.199 -0.069 0.00 0.00 +0.087 C ATOM 38 C LIG 1 7.015 0.845 0.395 0.00 0.00 +0.048 C BRANCH 34 40 ATOM 39 C LIG 1 9.939 0.215 -0.018 0.00 0.00 +0.194 C ATOM 40 O LIG 1 8.884 -0.026 -0.939 0.00 0.00 -0.378 OA ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 8