REMARK Name = BDB000054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 -0.319 1.311 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.599 -0.422 1.091 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.434 0.177 0.051 0.00 0.00 +0.256 C ATOM 4 N LIG 1 3.710 -0.273 0.252 0.00 0.00 -0.222 N ATOM 5 C LIG 1 3.794 -1.040 1.381 0.00 0.00 +0.255 C ATOM 6 O LIG 1 4.775 -1.528 1.907 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 2.019 0.941 -0.803 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 2.437 -1.163 1.907 0.00 0.00 +0.051 A ATOM 9 C LIG 1 1.970 -1.848 3.010 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.603 -1.760 3.274 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.251 -1.007 2.435 0.00 0.00 +0.024 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 4.849 0.230 -0.502 0.00 0.00 +0.171 C ATOM 13 C LIG 1 5.528 1.349 0.295 0.00 0.00 +0.240 C ATOM 14 O LIG 1 4.962 2.010 1.164 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 6.826 1.634 -0.065 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.273 2.382 0.449 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.629 0.945 -0.939 0.00 0.00 +0.219 C ATOM 18 O LIG 1 8.795 1.279 -1.125 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 6.985 -0.194 -1.696 0.00 0.00 +0.098 C ATOM 20 C LIG 1 5.871 -0.838 -0.885 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 N LIG 1 -0.582 0.415 0.438 0.00 0.00 -0.314 N ATOM 22 H LIG 1 -0.059 1.040 -0.181 0.00 0.00 +0.152 HD BRANCH 21 29 ATOM 23 C LIG 1 -4.263 -3.183 0.985 0.00 0.00 +0.138 C ATOM 24 N LIG 1 -4.853 -2.059 0.274 0.00 0.00 -0.274 N ATOM 25 C LIG 1 -4.085 -0.873 0.062 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.725 0.282 -0.391 0.00 0.00 -0.025 A ATOM 27 C LIG 1 -3.991 1.461 -0.585 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -2.603 1.524 -0.360 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -1.958 0.356 0.117 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -6.213 0.282 -0.582 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -6.666 -1.073 -1.075 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -2.708 -0.818 0.320 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -6.166 -2.179 -0.176 0.00 0.00 +0.220 C ATOM 34 O LIG 1 -6.878 -3.159 0.049 0.00 0.00 -0.275 OA BRANCH 28 35 ATOM 35 C LIG 1 -1.858 2.832 -0.569 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -0.848 2.949 -1.690 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.136 3.706 -1.772 0.00 0.00 +0.009 C ENDBRANCH 28 35 ENDBRANCH 21 29 ENDBRANCH 1 21 TORSDOF 4