REMARK Name = BDB030974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -1.609 -1.512 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.543 -2.893 -1.455 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.798 -2.995 -0.900 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.503 -1.947 -0.433 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.940 -0.740 -0.529 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.727 -0.535 -1.042 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.841 0.566 -0.786 0.00 0.00 +0.057 A ATOM 8 C LIG 1 4.612 0.070 -2.086 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 5.819 0.171 -3.321 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 3.372 -0.518 -2.381 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.357 -0.630 -1.431 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.252 -1.282 -2.064 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.611 -1.512 -3.377 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.594 -0.129 -0.137 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.893 -1.063 -3.551 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.418 -1.103 -4.415 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.830 0.462 0.172 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.555 1.697 0.651 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.094 1.153 -0.511 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.761 1.184 -1.273 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.973 1.794 1.720 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.438 2.737 1.576 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.824 2.138 0.434 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.182 -4.094 -1.935 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.468 -4.174 -1.497 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.403 -5.260 -1.526 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.231 -4.181 -3.293 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.600 0.395 -0.086 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.881 1.106 -0.003 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.479 0.226 1.071 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.878 -0.288 0.624 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -5.958 0.092 1.546 0.00 0.00 -0.312 NA ATOM 33 H LIG 1 -5.734 -0.263 2.475 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -6.138 1.552 1.591 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.757 1.933 2.938 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -4.842 2.346 1.328 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -3.608 1.582 1.801 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6