REMARK Name = BDB007813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.670 -1.173 0.179 0.00 0.00 +0.229 A ATOM 2 O LIG 1 -2.457 -0.573 -0.005 0.00 0.00 -0.434 OA ATOM 3 C LIG 1 -1.548 -1.600 -0.092 0.00 0.00 +0.168 A ATOM 4 C LIG 1 -2.262 -2.780 0.014 0.00 0.00 +0.172 A ATOM 5 N LIG 1 -3.617 -2.490 0.184 0.00 0.00 -0.204 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -6.301 -1.906 -1.048 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -6.089 -0.623 -0.286 0.00 0.00 -0.035 A ATOM 8 C LIG 1 -4.829 -0.292 0.283 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -4.691 0.930 1.000 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -5.804 1.767 1.116 0.00 0.00 +0.083 A ATOM 11 N LIG 1 -5.431 2.874 1.843 0.00 0.00 -0.358 N ATOM 12 H LIG 1 -6.052 3.640 2.071 0.00 0.00 +0.165 HD ATOM 13 C LIG 1 -4.119 2.772 2.212 0.00 0.00 +0.084 A ATOM 14 C LIG 1 -7.039 1.447 0.561 0.00 0.00 +0.147 A ATOM 15 F LIG 1 -8.087 2.271 0.694 0.00 0.00 -0.203 F ATOM 16 C LIG 1 -3.636 1.584 1.712 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -7.175 0.250 -0.133 0.00 0.00 +0.044 A ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 C LIG 1 -0.164 -1.179 -0.252 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.893 -1.885 0.325 0.00 0.00 +0.013 A ATOM 20 C LIG 1 2.221 -1.457 0.167 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.545 -0.301 -0.556 0.00 0.00 +0.030 A ATOM 22 C LIG 1 1.474 0.398 -1.131 0.00 0.00 +0.024 A ATOM 23 C LIG 1 0.146 -0.026 -0.981 0.00 0.00 +0.013 A BRANCH 21 24 ATOM 24 N LIG 1 3.861 0.153 -0.739 0.00 0.00 -0.327 N ATOM 25 C LIG 1 4.079 1.564 -0.320 0.00 0.00 +0.126 C ATOM 26 C LIG 1 5.591 1.994 -0.359 0.00 0.00 +0.029 C ATOM 27 C LIG 1 5.677 3.456 -0.843 0.00 0.00 +0.029 C ATOM 28 C LIG 1 6.220 1.937 1.047 0.00 0.00 +0.029 C ATOM 29 N LIG 1 6.382 1.185 -1.321 0.00 0.00 -0.308 NA ATOM 30 H LIG 1 5.913 1.287 -2.225 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 6.306 -0.255 -1.002 0.00 0.00 +0.100 C ATOM 32 C LIG 1 4.967 -0.763 -0.417 0.00 0.00 +0.120 C ENDBRANCH 21 24 ENDBRANCH 3 18 BRANCH 4 33 ATOM 33 C LIG 1 -1.782 -4.152 -0.059 0.00 0.00 +0.264 C ATOM 34 O LIG 1 -0.624 -4.494 -0.268 0.00 0.00 -0.269 OA ATOM 35 N LIG 1 -2.768 -5.082 0.125 0.00 0.00 -0.324 N ATOM 36 H LIG 1 -3.724 -4.775 0.257 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -2.543 -6.062 0.052 0.00 0.00 +0.145 HD ENDBRANCH 4 33 TORSDOF 4