REMARK Name = BDB035689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.232 0.810 -0.600 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.496 1.377 -0.797 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.833 2.518 -1.054 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.480 0.299 -0.632 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.858 0.362 -0.728 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.587 -0.820 -0.533 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.901 -2.021 -0.230 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.497 -2.067 -0.130 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.802 -0.878 -0.342 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.333 -0.612 -0.305 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.500 1.404 -0.492 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.223 0.797 -0.417 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.020 1.481 -0.689 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.109 2.827 -1.047 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.347 3.463 -1.140 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.518 2.760 -0.869 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.874 0.627 -0.163 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -4.877 -0.931 -0.055 0.00 0.00 +0.054 C ATOM 19 C LIG 1 -6.136 -0.996 -0.950 0.00 0.00 +0.072 C ATOM 20 O LIG 1 -6.068 -1.962 -2.034 0.00 0.00 -0.373 OA ATOM 21 C LIG 1 -7.332 -2.619 -2.207 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -8.316 -1.782 -1.414 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -7.471 -1.260 -0.264 0.00 0.00 +0.037 C ATOM 24 C LIG 1 -5.849 0.464 -1.379 0.00 0.00 +0.054 C BRANCH 17 27 ATOM 25 C LIG 1 -3.743 1.046 2.836 0.00 0.00 +0.151 C ATOM 26 N LIG 1 -5.038 1.447 2.361 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -5.564 1.297 1.106 0.00 0.00 +0.144 A ATOM 28 N LIG 1 -6.770 1.826 1.089 0.00 0.00 -0.134 NA ATOM 29 N LIG 1 -7.044 2.309 2.345 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 -5.992 2.081 3.095 0.00 0.00 +0.224 A ENDBRANCH 17 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.766 -3.343 0.189 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.958 -3.213 1.278 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.585 -4.396 0.451 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.953 -3.737 -0.829 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.098 -0.795 -0.609 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.654 -0.312 0.653 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.381 -0.945 1.403 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.101 -0.068 0.575 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.372 1.237 -0.226 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.292 1.681 0.931 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.488 0.738 1.851 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.947 -1.297 0.297 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 7