REMARK Name = BDB038534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.299 -0.935 0.311 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.617 -1.401 0.385 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.075 -2.526 0.312 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.478 -0.225 0.573 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.854 -0.170 0.690 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.451 1.089 0.841 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.638 2.248 0.884 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.236 2.173 0.769 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.676 0.908 0.611 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.243 0.512 0.463 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.321 -1.871 -0.131 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -2.142 -1.125 0.083 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -0.869 -1.724 0.116 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.803 -3.110 -0.059 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.958 -3.870 -0.261 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.207 -3.257 -0.294 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -5.506 -1.265 -1.291 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -4.637 -1.202 -0.174 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -5.065 -0.486 0.964 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -6.311 0.146 1.003 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -7.167 0.069 -0.095 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -6.766 -0.638 -1.231 0.00 0.00 +0.031 A BRANCH 17 25 ATOM 23 C LIG 1 -3.171 -0.681 -3.346 0.00 0.00 +0.152 C ATOM 24 N LIG 1 -4.150 -1.732 -3.389 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -5.183 -1.988 -2.521 0.00 0.00 +0.164 A ATOM 26 N LIG 1 -5.889 -2.992 -3.015 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -5.292 -3.421 -4.176 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -4.247 -2.658 -4.385 0.00 0.00 +0.225 A ENDBRANCH 17 25 BRANCH 21 29 ATOM 29 C LIG 1 -8.449 0.709 -0.057 0.00 0.00 +0.099 C ATOM 30 N LIG 1 -9.479 1.241 -0.025 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.372 3.404 0.795 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.387 3.327 1.733 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.050 4.554 1.051 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.731 3.599 -0.392 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.951 1.207 0.997 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.306 1.333 2.406 0.00 0.00 -0.310 NA ATOM 37 H LIG 1 5.961 2.235 2.744 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 7.760 1.341 2.623 0.00 0.00 +0.109 C BRANCH 38 39 ATOM 39 C LIG 1 8.464 2.599 2.094 0.00 0.00 +0.171 C BRANCH 39 40 ATOM 40 O LIG 1 7.766 3.764 2.529 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 8.301 4.531 2.261 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10