REMARK Name = BDB038536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.098 -1.864 -0.966 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.789 -1.763 -0.671 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.287 -0.553 -0.328 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.087 0.581 -0.277 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.435 0.480 -0.620 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.938 -0.763 -0.986 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.087 -0.509 -0.026 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.856 0.605 0.278 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.562 1.783 0.352 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.222 0.116 0.511 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.350 0.836 0.856 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.555 0.137 1.021 0.00 0.00 -0.009 A ATOM 13 C LIG 1 5.571 -1.269 0.855 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.412 -1.990 0.501 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.237 -1.264 0.332 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.864 -1.736 -0.036 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.433 -3.485 0.320 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.618 -4.124 1.202 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.015 -3.861 -0.919 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.668 -4.033 0.483 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.819 0.868 1.424 0.00 0.00 +0.264 C BRANCH 21 22 ATOM 22 O LIG 1 6.958 2.134 0.774 0.00 0.00 -0.483 OA BRANCH 22 23 ATOM 23 C LIG 1 7.471 2.106 -0.478 0.00 0.00 +0.179 A ATOM 24 C LIG 1 7.826 1.045 -1.270 0.00 0.00 +0.275 A ATOM 25 O LIG 1 8.293 1.508 -2.459 0.00 0.00 -0.359 OA ATOM 26 N LIG 1 8.246 2.895 -2.465 0.00 0.00 -0.083 NA ATOM 27 C LIG 1 7.745 3.233 -1.273 0.00 0.00 +0.202 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -3.308 1.655 -0.589 0.00 0.00 +0.079 A ATOM 29 N LIG 1 -3.096 2.790 -1.345 0.00 0.00 -0.266 N ATOM 30 C LIG 1 -2.041 3.028 -2.305 0.00 0.00 +0.173 C ATOM 31 N LIG 1 -4.018 3.754 -1.149 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -4.851 3.216 -0.259 0.00 0.00 +0.146 A ATOM 33 C LIG 1 -4.473 1.916 0.124 0.00 0.00 +0.064 A BRANCH 33 34 ATOM 34 C LIG 1 -5.176 0.951 1.134 0.00 0.00 +0.167 A ATOM 35 N LIG 1 -6.315 1.166 1.867 0.00 0.00 -0.316 N ATOM 36 C LIG 1 -7.145 2.337 1.913 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -6.535 0.026 2.580 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -5.596 -0.848 2.314 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.738 -0.263 1.415 0.00 0.00 -0.129 NA ENDBRANCH 33 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -2.549 -3.149 -1.280 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -1.724 -3.736 -1.162 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.904 -3.800 -1.296 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -3.657 -3.621 -0.446 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 9