REMARK Name = BDB044790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.110 -1.833 0.016 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.696 -0.523 0.124 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.153 -1.008 0.096 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.174 0.052 -0.260 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.167 0.084 0.721 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.234 0.956 0.684 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.286 1.847 -0.386 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.285 1.857 -1.371 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.589 2.968 -0.493 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.883 -0.835 1.716 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.424 -0.983 2.555 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.214 0.959 -1.308 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.687 -1.496 1.474 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.184 -2.316 2.226 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.072 -2.166 -0.900 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.129 -3.312 -0.902 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.896 -3.483 -2.418 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -2.347 -2.041 -2.440 0.00 0.00 +0.023 C ATOM 19 N LIG 1 -0.729 -2.795 -0.751 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 -0.235 -3.011 -1.626 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -0.303 0.429 1.240 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.184 1.801 0.962 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -0.418 2.237 -0.286 0.00 0.00 -0.204 F ATOM 24 C LIG 1 0.197 2.713 1.947 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 0.363 4.386 1.576 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 0.461 2.271 3.240 0.00 0.00 +0.023 A ATOM 27 C LIG 1 0.344 0.915 3.540 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.033 0.002 2.550 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 1.585 -1.926 -1.914 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.429 -1.584 -0.743 0.00 0.00 +0.231 C ATOM 31 N LIG 1 2.392 -0.921 -0.011 0.00 0.00 -0.311 N ATOM 32 H LIG 1 2.155 -0.587 0.915 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.619 -0.423 -0.621 0.00 0.00 +0.073 C ATOM 34 C LIG 1 4.678 -0.152 0.461 0.00 0.00 +0.025 C ATOM 35 C LIG 1 4.590 1.280 0.990 0.00 0.00 +0.033 C ATOM 36 C LIG 1 4.843 2.305 -0.122 0.00 0.00 +0.115 C ATOM 37 C LIG 1 4.487 1.786 -1.518 0.00 0.00 +0.033 C ATOM 38 C LIG 1 3.309 0.824 -1.474 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 O LIG 1 6.222 2.667 -0.136 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 6.419 3.113 0.706 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 4