REMARK Name = BDB011093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.099 0.366 -0.911 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -0.394 1.494 -0.306 0.00 0.00 +0.152 A ATOM 3 C LIG 1 0.679 2.366 -0.272 0.00 0.00 +0.187 A ATOM 4 N LIG 1 0.625 3.606 0.242 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -0.583 3.912 0.739 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.686 3.134 0.763 0.00 0.00 -0.186 NA ATOM 7 N LIG 1 1.790 1.810 -0.829 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.604 1.911 0.205 0.00 0.00 +0.252 A ATOM 9 C LIG 1 1.434 0.594 -1.177 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.728 5.254 1.342 0.00 0.00 +0.287 A ATOM 11 O LIG 1 0.382 6.037 1.324 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -0.018 7.188 1.926 0.00 0.00 +0.436 A ATOM 13 O LIG 1 0.672 8.171 2.122 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -1.332 7.012 2.260 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -1.915 7.694 2.724 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.783 5.785 1.890 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 N LIG 1 2.213 -0.355 -1.773 0.00 0.00 -0.289 N ATOM 18 C LIG 1 3.513 -0.678 -1.082 0.00 0.00 +0.132 C ATOM 19 C LIG 1 4.662 0.180 -1.667 0.00 0.00 +0.187 C ATOM 20 O LIG 1 4.918 -0.112 -3.058 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 3.762 -0.611 -3.748 0.00 0.00 +0.179 C ATOM 22 C LIG 1 2.443 -0.029 -3.219 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 3.438 -0.715 0.441 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.689 0.417 1.233 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.612 0.349 2.626 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.290 -0.852 3.251 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.039 -1.986 2.484 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.109 -1.918 1.091 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 9 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.652 -0.815 -1.294 0.00 0.00 +0.129 C BRANCH 29 34 ATOM 30 C LIG 1 -1.368 -5.457 2.208 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -1.552 -4.223 1.328 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -1.039 -4.488 -0.092 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -1.172 -3.252 -0.978 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -0.461 -2.031 -0.372 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.968 -1.771 1.055 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -0.843 -3.010 1.940 0.00 0.00 +0.003 C ENDBRANCH 29 34 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 O LIG 1 -2.710 1.091 0.280 0.00 0.00 -0.418 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.761 1.537 -0.496 0.00 0.00 +0.223 A ATOM 39 N LIG 1 -3.534 1.734 -1.817 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 -4.603 2.124 -2.554 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -5.879 2.295 -2.036 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -7.180 2.783 -3.043 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.083 2.054 -0.682 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -5.005 1.659 0.107 0.00 0.00 +0.069 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 7