REMARK Name = BDB006818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.717 0.366 -0.940 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.577 -0.501 -1.889 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.788 -1.100 -1.173 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.537 -1.363 0.243 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.539 -1.788 1.120 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -3.324 -2.408 2.159 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.156 -1.659 0.607 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.174 -0.564 0.173 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.950 -1.518 0.792 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -5.412 -0.213 0.632 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.566 0.826 0.726 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.761 0.014 0.361 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -7.346 1.617 0.127 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.652 -1.058 0.271 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -7.193 -2.364 0.460 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.843 -2.595 0.728 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -1.556 1.481 -0.317 0.00 0.00 +0.311 C ATOM 18 O LIG 1 -1.443 1.955 0.801 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.470 2.002 -1.162 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 -2.962 2.634 -0.593 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 0.415 1.032 -1.759 0.00 0.00 +0.073 C BRANCH 21 25 ATOM 22 C LIG 1 3.423 2.948 0.568 0.00 0.00 +0.160 A ATOM 23 C LIG 1 3.483 1.584 0.216 0.00 0.00 +0.166 A ATOM 24 N LIG 1 2.519 1.004 -0.540 0.00 0.00 -0.233 NA ATOM 25 C LIG 1 1.467 1.749 -0.947 0.00 0.00 +0.045 A ATOM 26 C LIG 1 1.345 3.096 -0.637 0.00 0.00 +0.027 A ATOM 27 C LIG 1 2.336 3.702 0.130 0.00 0.00 +0.051 A BRANCH 22 29 ATOM 28 C LIG 1 4.404 4.793 1.719 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.456 3.424 1.339 0.00 0.00 -0.492 OA ENDBRANCH 22 29 BRANCH 23 30 ATOM 30 N LIG 1 4.606 0.842 0.645 0.00 0.00 -0.280 N ATOM 31 H LIG 1 5.092 1.330 1.388 0.00 0.00 +0.155 HD BRANCH 30 32 ATOM 32 C LIG 1 4.955 -0.444 0.466 0.00 0.00 +0.146 A ATOM 33 N LIG 1 5.948 -1.014 1.156 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 5.991 -2.275 0.702 0.00 0.00 -0.280 N ATOM 35 H LIG 1 6.681 -2.901 1.101 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 5.070 -2.543 -0.268 0.00 0.00 +0.035 A ATOM 37 C LIG 1 4.949 -3.869 -0.909 0.00 0.00 +0.065 C ATOM 38 C LIG 1 4.382 -1.363 -0.445 0.00 0.00 +0.068 A ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8