REMARK Name = BDB004956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.987 -1.124 0.957 0.00 0.00 +0.130 A ATOM 2 C LIG 1 0.389 -1.426 0.864 0.00 0.00 +0.044 A ATOM 3 C LIG 1 0.812 -2.636 1.442 0.00 0.00 +0.088 A ATOM 4 C LIG 1 2.186 -2.943 1.368 0.00 0.00 +0.066 A ATOM 5 C LIG 1 3.106 -2.081 0.733 0.00 0.00 +0.060 A ATOM 6 C LIG 1 2.678 -0.899 0.154 0.00 0.00 +0.123 A ATOM 7 N LIG 1 -0.083 -3.457 2.037 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.367 -3.085 2.046 0.00 0.00 +0.223 A ATOM 9 C LIG 1 1.327 -0.581 0.220 0.00 0.00 +0.059 A ATOM 10 N LIG 1 -1.862 -1.960 1.534 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.777 -4.192 1.945 0.00 0.00 +0.244 C ATOM 12 O LIG 1 3.974 -4.439 1.843 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 1.956 -5.064 2.594 0.00 0.00 -0.325 N ATOM 14 H LIG 1 0.957 -4.891 2.660 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 2.342 -5.921 2.964 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 -1.467 0.082 0.406 0.00 0.00 -0.320 N ATOM 17 H LIG 1 -0.939 0.849 0.818 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.916 0.343 0.523 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -3.126 1.849 0.360 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -2.666 2.531 -0.779 0.00 0.00 +0.043 A ATOM 21 C LIG 1 -2.864 3.903 -0.900 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.416 4.540 -1.990 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.514 4.624 0.094 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -3.975 3.962 1.230 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.782 2.584 1.363 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 -3.720 -0.471 -0.546 0.00 0.00 +0.110 C BRANCH 26 28 ATOM 27 C LIG 1 -5.798 -0.898 -1.699 0.00 0.00 +0.104 C ATOM 28 N LIG 1 -5.197 -0.318 -0.496 0.00 0.00 -0.306 NA ATOM 29 C LIG 1 -5.758 -0.957 0.696 0.00 0.00 +0.104 C ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 6 30 ATOM 30 O LIG 1 3.455 0.016 -0.494 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 4.849 -0.272 -0.612 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 C LIG 1 5.506 0.872 -1.347 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.566 2.146 -0.759 0.00 0.00 +0.010 A ATOM 34 C LIG 1 6.173 3.208 -1.432 0.00 0.00 +0.039 A ATOM 35 C LIG 1 6.718 2.997 -2.692 0.00 0.00 +0.123 A ATOM 36 F LIG 1 7.300 4.016 -3.338 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.666 1.745 -3.294 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.059 0.682 -2.623 0.00 0.00 +0.010 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 9