REMARK Name = BDB027312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.509 -1.515 -0.344 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.844 -1.896 0.768 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.658 -1.295 1.033 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.051 -0.310 0.252 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.776 0.108 -0.876 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.005 -0.514 -1.174 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.268 -3.548 -1.025 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -5.498 -3.082 -2.092 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -5.918 -3.261 -3.355 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -4.282 -2.426 -1.890 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -3.790 -2.207 -0.595 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.569 -2.689 0.474 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.791 -3.348 0.268 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 -8.235 -4.668 -0.292 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -7.439 -4.170 -1.359 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.183 0.233 0.571 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.344 -0.087 -0.287 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.518 -0.690 0.548 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.934 0.351 1.623 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.823 1.332 2.027 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.425 0.737 1.926 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.065 -1.942 1.226 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 2.349 -1.695 1.909 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 2.554 -2.515 0.548 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.698 -1.058 -0.400 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 5.917 -1.645 0.327 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.835 -2.003 -0.618 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.529 -0.708 1.092 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 5.076 0.086 -1.193 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.996 -0.066 -1.487 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.315 1.251 -1.755 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.217 2.512 -1.040 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.834 3.386 -1.104 0.00 0.00 +0.166 A ATOM 34 C LIG 1 0.487 4.421 -0.251 0.00 0.00 +0.147 A ATOM 35 C LIG 1 1.426 5.456 -0.103 0.00 0.00 +0.147 A ATOM 36 N LIG 1 2.578 5.391 -0.808 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.779 4.321 -1.608 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.769 4.219 0.284 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.961 3.272 -1.826 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.163 3.066 -0.216 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 1.220 6.558 0.718 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.241 6.721 0.929 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 1.778 7.351 0.433 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10