REMARK Name = BDB040114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.439 -0.533 -1.951 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.131 0.118 -0.852 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.378 0.675 0.104 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.588 0.020 -1.004 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.578 0.519 -0.177 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.912 0.295 -0.541 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.200 -0.438 -1.719 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.180 -0.939 -2.551 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.866 -0.692 -2.166 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.586 -1.090 -2.826 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.194 -0.128 -1.687 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.800 -0.031 -1.445 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.826 -0.659 -2.236 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.270 -1.414 -3.326 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.632 -1.552 -3.591 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.577 -0.924 -2.779 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.274 0.638 -0.702 0.00 0.00 +0.041 C ATOM 18 C LIG 1 6.647 1.060 -1.365 0.00 0.00 +0.179 C ATOM 19 S LIG 1 5.969 2.635 -1.794 0.00 0.00 -0.029 S ATOM 20 O LIG 1 5.261 2.586 -3.057 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 6.859 3.722 -1.450 0.00 0.00 -0.174 OA ATOM 22 C LIG 1 4.941 2.165 -0.434 0.00 0.00 +0.179 C BRANCH 17 23 ATOM 23 C LIG 1 5.398 -0.261 0.554 0.00 0.00 +0.091 C BRANCH 23 26 ATOM 24 C LIG 1 4.700 -0.702 3.552 0.00 0.00 +0.151 C ATOM 25 N LIG 1 5.775 0.105 3.038 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.118 0.314 1.724 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.183 1.089 1.694 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 7.526 1.405 2.984 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 6.673 0.806 3.781 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -3.488 -1.714 -3.803 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -2.979 -2.976 -3.762 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.817 -1.849 -4.059 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.946 -1.135 -4.910 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.041 0.802 0.331 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -5.636 -0.306 1.080 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -4.883 -0.821 1.537 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.693 0.149 1.999 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -7.028 -1.046 2.943 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -6.968 -0.049 4.119 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -6.063 0.841 3.241 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -7.895 0.790 1.328 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8