REMARK Name = BDB012505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.638 0.562 -0.582 0.00 0.00 +0.420 C ATOM 2 N LIG 1 3.127 0.241 0.687 0.00 0.00 -0.254 N ATOM 3 C LIG 1 1.812 0.114 1.035 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.524 0.154 0.314 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -0.421 0.102 1.494 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.282 -0.088 2.723 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.129 -0.224 3.861 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.678 -0.060 2.378 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.955 -0.141 2.933 0.00 0.00 +0.033 A ATOM 10 C LIG 1 3.838 0.024 1.875 0.00 0.00 +0.098 A ATOM 11 O LIG 1 2.893 0.854 -1.505 0.00 0.00 -0.223 OA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.805 0.253 1.355 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -2.390 0.550 0.174 0.00 0.00 +0.118 A ATOM 14 N LIG 1 -3.772 0.685 0.088 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -4.627 0.544 1.163 0.00 0.00 +0.164 A ATOM 16 N LIG 1 -5.867 0.739 0.768 0.00 0.00 -0.129 NA ATOM 17 N LIG 1 -5.843 1.006 -0.580 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -4.059 0.231 2.436 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -4.906 0.048 3.670 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -4.590 0.969 -0.986 0.00 0.00 +0.135 A ATOM 21 C LIG 1 -4.107 1.189 -2.366 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -2.711 0.096 2.505 0.00 0.00 +0.032 A ENDBRANCH 5 12 BRANCH 4 23 ATOM 23 C LIG 1 0.345 -1.030 -0.630 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.348 -0.820 -2.021 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.188 -1.888 -2.907 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.024 -3.179 -2.414 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.173 -4.493 -3.506 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.023 -3.412 -1.042 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.186 -2.345 -0.155 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 30 ATOM 30 O LIG 1 4.992 0.522 -0.571 0.00 0.00 -0.448 OA BRANCH 30 32 ATOM 31 C LIG 1 5.832 2.339 -1.930 0.00 0.00 +0.048 C ATOM 32 C LIG 1 5.626 0.841 -1.817 0.00 0.00 +0.230 C ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 4