REMARK Name = BDB051812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.854 -0.765 2.058 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.984 -1.993 1.418 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.083 -2.774 1.193 0.00 0.00 -0.205 F ATOM 4 C LIG 1 2.235 -2.441 1.007 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.370 -1.661 1.245 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.264 -0.417 1.888 0.00 0.00 -0.041 A ATOM 7 C LIG 1 1.994 0.009 2.314 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 -0.486 0.052 3.754 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.447 -0.304 2.578 0.00 0.00 +0.249 C ATOM 10 N LIG 1 -1.562 -0.292 1.742 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -2.834 0.140 2.340 0.00 0.00 +0.127 C ATOM 12 C LIG 1 -4.053 -0.393 1.567 0.00 0.00 +0.125 C ATOM 13 N LIG 1 -3.943 -0.017 0.137 0.00 0.00 -0.312 N ATOM 14 C LIG 1 -2.716 -0.594 -0.466 0.00 0.00 +0.125 C ATOM 15 C LIG 1 -1.472 -0.082 0.287 0.00 0.00 +0.127 C BRANCH 13 16 ATOM 16 C LIG 1 -5.080 -0.433 -0.609 0.00 0.00 +0.132 A ATOM 17 C LIG 1 -5.500 0.333 -1.717 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -6.609 -0.165 -2.415 0.00 0.00 +0.076 A ATOM 19 C LIG 1 -7.068 0.536 -3.524 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.461 1.718 -3.956 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.373 2.228 -3.261 0.00 0.00 +0.001 A ATOM 22 N LIG 1 -7.242 -1.287 -2.059 0.00 0.00 -0.235 NA ATOM 23 C LIG 1 -6.763 -1.929 -0.986 0.00 0.00 +0.223 A ATOM 24 C LIG 1 -4.896 1.543 -2.145 0.00 0.00 +0.013 A ATOM 25 N LIG 1 -5.714 -1.562 -0.241 0.00 0.00 -0.220 NA ENDBRANCH 13 16 ENDBRANCH 1 9 BRANCH 6 26 ATOM 26 C LIG 1 4.471 0.441 2.222 0.00 0.00 +0.090 C BRANCH 26 27 ATOM 27 C LIG 1 5.647 0.328 1.280 0.00 0.00 +0.046 A ATOM 28 N LIG 1 5.660 0.895 -0.021 0.00 0.00 -0.296 N ATOM 29 C LIG 1 6.775 0.712 -0.846 0.00 0.00 +0.114 A ATOM 30 C LIG 1 6.548 1.313 -2.068 0.00 0.00 +0.054 A ATOM 31 C LIG 1 5.279 1.911 -2.006 0.00 0.00 +0.078 A ATOM 32 CL LIG 1 4.570 2.789 -3.278 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 7.938 -0.014 -0.396 0.00 0.00 +0.273 A ATOM 34 O LIG 1 8.944 -0.206 -1.071 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 7.843 -0.497 0.892 0.00 0.00 -0.326 N ATOM 36 H LIG 1 8.655 -1.006 1.224 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 4.768 1.661 -0.754 0.00 0.00 +0.133 A ATOM 38 CL LIG 1 3.274 2.216 -0.134 0.00 0.00 -0.062 Cl ATOM 39 C LIG 1 6.745 -0.339 1.699 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 4