REMARK Name = BDB013647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 -2.384 0.376 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.608 -1.806 0.066 0.00 0.00 +0.033 A ATOM 3 C LIG 1 2.895 -2.315 -0.343 0.00 0.00 +0.082 A ATOM 4 C LIG 1 3.729 -1.219 -0.494 0.00 0.00 +0.099 A ATOM 5 N LIG 1 3.028 -0.086 -0.194 0.00 0.00 -0.346 N ATOM 6 C LIG 1 1.733 -0.411 0.147 0.00 0.00 +0.053 A ATOM 7 C LIG 1 0.663 0.411 0.515 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.539 -0.220 0.796 0.00 0.00 +0.064 A ATOM 9 N LIG 1 -0.682 -1.565 0.740 0.00 0.00 -0.254 NA ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 3.286 -3.737 -0.559 0.00 0.00 +0.419 C ATOM 11 F LIG 1 2.481 -4.366 -1.451 0.00 0.00 -0.166 F ATOM 12 F LIG 1 3.241 -4.452 0.594 0.00 0.00 -0.166 F ATOM 13 F LIG 1 4.555 -3.855 -1.033 0.00 0.00 -0.166 F ENDBRANCH 3 10 BRANCH 1 15 ATOM 14 C LIG 1 -0.649 -4.199 -1.020 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -0.000 -3.847 0.310 0.00 0.00 +0.053 C ENDBRANCH 1 15 BRANCH 8 16 ATOM 16 C LIG 1 -1.787 0.562 1.204 0.00 0.00 +0.122 C ATOM 17 C LIG 1 -1.619 1.079 2.637 0.00 0.00 +0.035 C BRANCH 16 18 ATOM 18 N LIG 1 -2.201 1.575 0.196 0.00 0.00 -0.288 N ATOM 19 C LIG 1 -2.602 1.201 -1.104 0.00 0.00 +0.246 C ATOM 20 O LIG 1 -2.486 1.986 -2.054 0.00 0.00 -0.273 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.266 -0.187 -1.308 0.00 0.00 +0.217 C ATOM 22 O LIG 1 -3.267 -0.583 -2.692 0.00 0.00 -0.365 OA ATOM 23 C LIG 1 -4.558 -0.575 -3.307 0.00 0.00 +0.176 C ATOM 24 C LIG 1 -5.427 0.597 -2.841 0.00 0.00 +0.109 C ATOM 25 N LIG 1 -5.711 0.567 -1.395 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 -5.718 1.532 -1.062 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -4.677 -0.200 -0.673 0.00 0.00 +0.122 C ENDBRANCH 19 21 BRANCH 18 28 ATOM 28 C LIG 1 -1.789 2.956 0.394 0.00 0.00 +0.077 C ATOM 29 C LIG 1 -2.682 4.105 -0.023 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -2.436 3.849 1.426 0.00 0.00 +0.024 C ENDBRANCH 18 28 ENDBRANCH 16 18 ENDBRANCH 8 16 BRANCH 5 31 ATOM 31 C LIG 1 3.585 1.257 -0.258 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 C LIG 1 3.949 1.835 1.110 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 5.051 1.061 1.825 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 O LIG 1 6.209 1.026 0.995 0.00 0.00 -0.383 OA ATOM 35 C LIG 1 7.262 0.283 1.596 0.00 0.00 +0.193 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10