REMARK Name = BDB019003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.588 -2.117 -0.281 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.651 -1.423 -0.202 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -1.667 -1.813 0.691 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -2.883 -1.108 0.734 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.135 -0.033 -0.130 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.151 0.351 -1.052 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -1.471 -2.962 1.643 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.349 -3.871 1.177 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.934 -0.361 -1.081 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.871 -3.026 0.844 0.00 0.00 +0.113 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 3.684 1.682 -0.716 0.00 0.00 +0.124 C ATOM 12 C LIG 1 3.225 0.264 -0.939 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.172 -0.467 -1.638 0.00 0.00 -0.025 A ATOM 14 C LIG 1 3.927 -1.795 -1.902 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.717 -2.328 -1.451 0.00 0.00 +0.044 A ATOM 16 C LIG 1 1.804 -1.527 -0.738 0.00 0.00 +0.126 A ATOM 17 C LIG 1 5.374 0.360 -1.946 0.00 0.00 +0.038 C ATOM 18 N LIG 1 2.059 -0.222 -0.474 0.00 0.00 -0.236 NA ATOM 19 C LIG 1 4.819 1.782 -1.755 0.00 0.00 +0.024 C BRANCH 11 23 ATOM 20 C LIG 1 3.412 1.777 3.059 0.00 0.00 +0.128 C ATOM 21 N LIG 1 3.131 1.730 1.649 0.00 0.00 -0.318 N ATOM 22 H LIG 1 2.329 1.181 1.338 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 4.143 1.893 0.719 0.00 0.00 +0.222 C ATOM 24 O LIG 1 5.287 2.221 1.023 0.00 0.00 -0.275 OA ENDBRANCH 11 23 ENDBRANCH 1 16 BRANCH 5 25 ATOM 25 C LIG 1 -4.413 0.642 -0.039 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.866 1.297 1.087 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -6.095 1.794 0.765 0.00 0.00 -0.274 N ATOM 28 C LIG 1 -6.973 2.561 1.615 0.00 0.00 +0.172 C ATOM 29 N LIG 1 -6.474 1.512 -0.495 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -5.453 0.801 -0.981 0.00 0.00 +0.142 A ENDBRANCH 5 25 BRANCH 6 31 ATOM 31 C LIG 1 -2.356 1.491 -2.017 0.00 0.00 +0.372 C ATOM 32 F LIG 1 -3.203 1.163 -3.033 0.00 0.00 -0.204 F ATOM 33 F LIG 1 -1.205 1.903 -2.626 0.00 0.00 -0.204 F ENDBRANCH 6 31 TORSDOF 4