REMARK Name = BDB003212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.801 -1.056 0.503 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.304 0.199 -0.234 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.299 1.348 -0.263 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.509 1.751 -1.586 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.359 2.780 -1.937 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -4.036 3.416 -0.902 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.866 3.013 0.427 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.545 3.630 1.404 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.876 4.420 -1.193 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.786 0.946 -2.445 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.789 1.001 -3.454 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.002 1.968 0.760 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.084 -0.033 -1.759 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.393 -0.886 -2.288 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.093 0.468 0.385 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.553 -0.918 0.901 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.600 -1.851 0.800 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.393 -2.487 0.014 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.155 1.549 1.458 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.606 2.832 1.106 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.989 3.061 -0.160 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.661 3.864 2.043 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.218 5.428 1.591 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.262 3.632 3.357 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -0.191 2.366 3.727 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -0.247 1.333 2.786 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.752 -1.479 0.098 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.888 -0.693 0.145 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.824 0.236 0.541 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.705 -2.554 -0.496 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.051 -1.001 -0.679 0.00 0.00 +0.073 C ATOM 32 C LIG 1 3.786 -0.584 -2.138 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.072 -0.203 -2.858 0.00 0.00 +0.033 C ATOM 34 C LIG 1 5.747 1.000 -2.191 0.00 0.00 +0.115 C ATOM 35 C LIG 1 5.559 1.044 -0.669 0.00 0.00 +0.033 C ATOM 36 C LIG 1 5.314 -0.349 -0.090 0.00 0.00 +0.025 C BRANCH 34 37 ATOM 37 O LIG 1 7.137 0.981 -2.503 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.524 0.173 -2.125 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.888 -1.861 -0.243 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -4.711 -3.570 -0.392 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.682 -2.930 0.565 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.449 -2.284 1.732 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.780 -4.046 1.111 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6