REMARK Name = BDB006822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 1.379 -0.244 0.00 0.00 +0.055 C ATOM 2 C LIG 1 0.085 0.176 0.719 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.289 -1.171 0.101 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -1.444 -1.038 -0.780 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.612 -1.785 -0.693 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -3.477 -1.811 -1.564 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.267 -0.177 -1.940 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.176 0.875 -1.713 0.00 0.00 +0.035 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.865 -2.534 0.543 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -2.777 -3.922 0.539 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -2.415 -4.576 -0.576 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -3.032 -4.625 1.713 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -2.905 -6.343 1.750 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.382 -3.943 2.883 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.476 -2.548 2.879 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.220 -1.839 1.706 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -1.552 2.002 0.097 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -1.992 2.986 -0.772 0.00 0.00 -0.312 N ATOM 19 H LIG 1 -1.477 3.184 -1.619 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.203 1.686 1.092 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.257 3.631 -0.607 0.00 0.00 +0.073 C ATOM 22 C LIG 1 -3.335 5.009 -0.013 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -3.638 4.804 -1.468 0.00 0.00 +0.024 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 24 ATOM 24 C LIG 1 0.884 2.503 0.005 0.00 0.00 +0.071 C BRANCH 24 30 ATOM 25 C LIG 1 4.058 0.849 -1.033 0.00 0.00 +0.160 A ATOM 26 C LIG 1 4.837 1.932 -1.452 0.00 0.00 +0.163 A ATOM 27 F LIG 1 6.074 1.737 -1.934 0.00 0.00 -0.202 F ATOM 28 C LIG 1 4.331 3.220 -1.387 0.00 0.00 +0.043 A ATOM 29 C LIG 1 3.040 3.410 -0.910 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.293 2.299 -0.518 0.00 0.00 +0.045 A ATOM 31 N LIG 1 2.804 1.043 -0.547 0.00 0.00 -0.234 NA BRANCH 25 32 ATOM 32 N LIG 1 4.627 -0.443 -1.106 0.00 0.00 -0.281 N ATOM 33 H LIG 1 5.176 -0.539 -1.953 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 2.383 -3.942 1.609 0.00 0.00 +0.065 C ATOM 35 C LIG 1 3.129 -3.132 0.624 0.00 0.00 +0.035 A ATOM 36 N LIG 1 3.730 -3.677 -0.475 0.00 0.00 -0.280 N ATOM 37 H LIG 1 3.750 -4.651 -0.761 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 4.371 -2.780 -1.240 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 4.141 -1.610 -0.640 0.00 0.00 +0.146 A ATOM 40 C LIG 1 3.401 -1.784 0.550 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 25 32 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 7