REMARK Name = BDB030670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.424 0.072 0.115 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.975 -1.225 -0.020 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.113 -2.302 -0.236 0.00 0.00 +0.065 A ATOM 4 C LIG 1 1.265 -2.100 -0.316 0.00 0.00 +0.151 A ATOM 5 F LIG 1 2.025 -3.183 -0.523 0.00 0.00 -0.203 F ATOM 6 C LIG 1 1.817 -0.825 -0.179 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.958 0.268 0.038 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.373 -1.380 0.085 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.830 -1.913 1.386 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.796 -3.127 1.284 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.036 -4.443 1.065 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.871 -3.035 0.264 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.150 -2.683 0.887 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.549 -2.100 -0.847 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.228 -2.583 -2.132 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.028 -1.942 -1.109 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 3.216 -0.608 -0.254 0.00 0.00 -0.216 N ATOM 18 N LIG 1 3.745 0.634 -0.113 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 5.063 0.550 -0.212 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 5.400 -0.754 -0.446 0.00 0.00 +0.167 A ATOM 21 C LIG 1 4.238 -1.502 -0.461 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 6.757 -1.280 -0.600 0.00 0.00 +0.268 C ATOM 23 N LIG 1 7.820 -0.394 -0.778 0.00 0.00 -0.292 N ATOM 24 C LIG 1 7.704 1.046 -1.036 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.968 1.601 -1.703 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.167 1.361 -0.956 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 10.158 0.135 -0.212 0.00 0.00 +0.179 C ATOM 28 C LIG 1 9.186 -0.915 -0.758 0.00 0.00 +0.136 C ATOM 29 O LIG 1 6.952 -2.496 -0.564 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 31 ATOM 30 C LIG 1 -1.150 2.455 0.434 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -1.363 1.104 0.315 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.319 0.751 0.314 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -0.067 3.029 0.430 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -5.996 3.820 -0.456 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -4.682 3.938 0.265 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.570 3.138 -0.059 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -3.706 2.014 -1.376 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -2.370 3.276 0.663 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -2.269 4.244 1.677 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -3.339 5.084 1.974 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -4.547 4.883 1.292 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -5.601 5.648 1.625 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -3.269 5.948 3.077 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -3.979 6.678 3.054 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -2.340 6.312 3.270 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 6