REMARK Name = BDB038533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.630 -0.702 -1.858 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -2.312 -0.821 -1.614 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -1.694 0.178 -0.941 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.399 1.282 -0.471 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.779 1.380 -0.702 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -4.396 0.365 -1.433 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.311 0.029 -0.736 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.571 0.952 -0.192 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.395 2.089 0.202 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.891 0.308 -0.178 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.093 0.814 0.285 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.232 0.003 0.181 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.108 -1.299 -0.363 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.877 -1.800 -0.831 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.771 -0.964 -0.728 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.351 -1.200 -1.136 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.758 -3.177 -1.426 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.381 -3.142 -2.734 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.909 -3.901 -1.382 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.817 -3.931 -0.792 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.556 0.509 0.708 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.628 -0.061 -0.041 0.00 0.00 -0.374 OA BRANCH 22 23 ATOM 23 C LIG 1 7.917 0.397 0.378 0.00 0.00 +0.175 C BRANCH 23 24 ATOM 24 C LIG 1 8.440 -0.328 1.634 0.00 0.00 +0.108 C BRANCH 24 25 ATOM 25 N LIG 1 9.019 -1.660 1.397 0.00 0.00 -0.317 NA ATOM 26 H LIG 1 9.377 -2.020 2.282 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 8.049 -2.608 0.865 0.00 0.00 +0.101 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.558 2.523 -0.193 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.734 2.784 1.187 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.443 3.930 1.596 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.004 4.801 0.659 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -5.853 4.537 -0.702 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.136 3.413 -1.121 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -4.188 1.927 2.239 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.551 0.632 2.518 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.566 -0.173 1.896 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.795 0.242 3.582 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -3.034 1.237 3.967 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.292 2.300 3.136 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -6.733 5.957 1.092 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -7.336 6.887 1.434 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 1 42 ATOM 42 O LIG 1 -4.303 -1.698 -2.535 0.00 0.00 -0.477 OA BRANCH 42 44 ATOM 43 C LIG 1 -3.276 -3.839 -2.018 0.00 0.00 +0.048 C ATOM 44 C LIG 1 -3.474 -2.743 -3.052 0.00 0.00 +0.227 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 12