REMARK Name = BDB004525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 1.214 0.857 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.101 1.239 0.224 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -0.811 0.033 0.879 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.064 -0.434 0.164 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.151 -0.372 1.041 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.436 -0.723 0.681 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.633 -1.139 -0.633 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.567 -1.186 -1.544 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.212 -1.589 -1.152 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.746 0.111 2.272 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.347 0.273 3.068 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.273 -0.825 -1.149 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.394 0.409 2.280 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.782 0.866 3.235 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.356 -0.997 1.066 0.00 0.00 +0.038 C ATOM 16 C LIG 1 0.866 -1.680 -0.244 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.356 -3.110 -0.411 0.00 0.00 +0.002 C ATOM 18 C LIG 1 0.852 -4.012 0.718 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.006 -3.275 2.048 0.00 0.00 +0.002 C ATOM 20 C LIG 1 0.057 -2.083 2.139 0.00 0.00 +0.023 C ATOM 21 N LIG 1 1.486 -0.122 1.527 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 1.349 0.049 2.533 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.839 2.569 0.247 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.590 2.953 -0.878 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.624 2.143 -1.948 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.299 4.155 -0.906 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -3.217 4.600 -2.293 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.271 5.005 0.196 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.533 4.644 1.323 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.824 3.438 1.349 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 2.284 2.098 -1.212 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.409 1.404 -0.206 0.00 0.00 +0.231 C ATOM 33 N LIG 1 3.572 0.723 0.083 0.00 0.00 -0.307 N ATOM 34 H LIG 1 3.446 -0.034 0.756 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 4.655 0.631 -0.869 0.00 0.00 +0.182 C BRANCH 35 36 ATOM 36 C LIG 1 4.270 -0.265 -1.980 0.00 0.00 +0.166 A ATOM 37 N LIG 1 3.394 0.109 -2.960 0.00 0.00 -0.241 N ATOM 38 H LIG 1 2.878 0.979 -3.060 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 3.205 -0.905 -3.813 0.00 0.00 -0.047 NA ATOM 40 N LIG 1 3.973 -1.887 -3.358 0.00 0.00 -0.023 NA ATOM 41 N LIG 1 4.639 -1.506 -2.216 0.00 0.00 -0.112 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4