REMARK Name = BDB044787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -1.371 -0.411 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -2.027 -0.191 0.150 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -3.033 0.505 -0.751 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.303 0.434 -0.172 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.425 1.009 -0.732 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.248 1.709 -1.923 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.979 1.829 -2.511 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.603 2.458 -2.676 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.246 -0.264 1.021 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.028 -0.470 1.626 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.858 1.235 -1.917 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.962 -0.710 1.288 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.652 -1.403 2.245 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.972 0.805 0.710 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.187 -0.099 1.169 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.084 -1.484 0.651 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 -0.499 -1.989 1.448 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.462 1.874 1.680 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.581 1.682 3.064 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.243 0.505 3.606 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.055 2.697 3.901 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.199 2.437 5.598 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.423 3.930 3.370 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.312 4.147 1.999 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.837 3.131 1.165 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.552 0.394 0.638 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.473 -0.629 0.514 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.036 -1.550 0.487 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.800 1.570 0.395 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.780 -0.434 -0.086 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.378 -1.786 -0.495 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.776 -1.633 -1.081 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.709 -0.892 -0.127 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.124 0.456 0.286 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.724 0.307 0.874 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 7.957 -0.692 -0.780 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.539 -0.216 -0.163 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 38 C LIG 1 -0.980 -1.400 -3.065 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -0.344 -1.070 -1.721 0.00 0.00 +0.020 C ENDBRANCH 1 39 BRANCH 1 40 ATOM 40 C LIG 1 -1.828 -2.779 -0.492 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -3.183 -2.884 -1.183 0.00 0.00 +0.006 C ENDBRANCH 1 40 TORSDOF 6