REMARK Name = BDB005122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.934 -2.355 -2.715 0.00 0.00 +0.138 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.510 -2.083 -1.076 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.309 -1.750 -1.703 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.615 -2.741 -2.079 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -0.315 -4.085 -1.821 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.890 -4.429 -1.212 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.798 -3.434 -0.844 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 2.349 0.242 -0.669 0.00 0.00 +0.248 C ATOM 9 N LIG 1 2.471 -1.136 -0.663 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.304 -1.519 -0.236 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 1.357 0.898 -0.967 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 12 C LIG 1 5.795 2.420 0.693 0.00 0.00 +0.120 A ATOM 13 C LIG 1 5.960 1.256 -0.064 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.852 0.535 -0.520 0.00 0.00 +0.016 A ATOM 15 C LIG 1 3.562 0.976 -0.209 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.393 2.151 0.533 0.00 0.00 +0.016 A ATOM 17 C LIG 1 4.506 2.868 0.987 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 6.851 4.220 1.830 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.962 3.021 1.073 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -2.984 -2.228 -1.703 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.834 -2.910 -0.964 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.138 -0.955 -1.111 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -4.064 -0.782 -0.063 0.00 0.00 +0.044 A ATOM 24 C LIG 1 -4.139 0.504 0.512 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -5.049 0.693 1.577 0.00 0.00 +0.065 A ATOM 26 C LIG 1 -5.862 -0.356 2.042 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -5.780 -1.600 1.452 0.00 0.00 +0.125 A ATOM 28 F LIG 1 -6.558 -2.598 1.887 0.00 0.00 -0.205 F ATOM 29 N LIG 1 -3.359 1.505 0.051 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -2.540 1.239 -0.973 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.898 -1.822 0.411 0.00 0.00 +0.051 A ATOM 32 N LIG 1 -2.418 0.067 -1.589 0.00 0.00 -0.220 NA BRANCH 25 33 ATOM 33 C LIG 1 -5.221 1.998 2.286 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.006 2.119 3.221 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -4.483 3.067 1.875 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -4.585 3.950 2.353 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -3.817 2.979 1.112 0.00 0.00 +0.145 HD ENDBRANCH 25 33 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 7