REMARK Name = BDB006605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.456 -0.028 -0.880 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.706 0.517 0.188 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.393 0.223 -0.127 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.022 0.383 0.303 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.765 -0.242 -0.833 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.892 -0.806 -1.801 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.143 -1.407 -2.832 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.434 -0.479 -1.321 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.660 -0.693 -1.769 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.194 -0.235 -0.909 0.00 0.00 +0.039 A ATOM 11 C LIG 1 3.958 0.492 0.025 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.365 0.485 -0.054 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.976 -0.234 -1.061 0.00 0.00 +0.170 A ATOM 14 O LIG 1 7.325 -0.099 -0.951 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 7.627 0.713 0.131 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 5.291 -0.972 -2.024 0.00 0.00 -0.003 A ATOM 17 C LIG 1 5.957 -1.754 -3.113 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.447 1.055 0.665 0.00 0.00 +0.088 A ATOM 19 C LIG 1 6.394 1.929 1.858 0.00 0.00 +0.070 C ATOM 20 C LIG 1 3.882 -0.947 -1.911 0.00 0.00 +0.030 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.184 -0.363 1.616 0.00 0.00 -0.022 A ATOM 22 C LIG 1 1.059 -1.763 1.710 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.237 -2.418 2.932 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.548 -1.686 4.074 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.765 -2.492 5.577 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.684 -0.302 4.005 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.505 0.355 2.784 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.383 0.576 -1.913 0.00 0.00 +0.321 A ATOM 29 N LIG 1 -5.891 -0.655 -2.084 0.00 0.00 -0.158 NA ATOM 30 C LIG 1 -4.600 -0.844 -1.738 0.00 0.00 +0.247 A ATOM 31 C LIG 1 -3.815 0.155 -1.199 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -4.419 1.387 -1.082 0.00 0.00 +0.149 A ATOM 33 N LIG 1 -5.703 1.623 -1.418 0.00 0.00 -0.201 NA BRANCH 28 35 ATOM 34 C LIG 1 -8.179 2.053 -2.133 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -7.703 0.722 -2.279 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -4.099 -2.128 -1.797 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 -4.867 -3.001 -2.619 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.317 1.171 1.403 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -1.627 2.491 1.743 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.329 0.221 2.601 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6