REMARK Name = BDB019166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.392 -0.865 -1.377 0.00 0.00 +0.252 C ATOM 2 C LIG 1 1.223 -1.742 -0.133 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.058 -1.194 0.474 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -0.877 -0.904 -0.784 0.00 0.00 +0.185 C ATOM 5 O LIG 1 0.069 -0.400 -1.759 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.027 0.111 -0.581 0.00 0.00 +0.180 C ATOM 7 C LIG 1 -3.221 -0.444 0.195 0.00 0.00 -0.012 A ATOM 8 C LIG 1 -3.810 0.310 1.232 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -4.899 -0.203 1.952 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.439 -1.444 1.620 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.895 -2.171 0.567 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.576 -3.692 0.139 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.250 1.662 1.592 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -2.455 2.229 0.426 0.00 0.00 +0.165 C ATOM 15 C LIG 1 -3.801 -1.677 -0.147 0.00 0.00 +0.026 A ATOM 16 O LIG 1 -1.460 1.280 0.051 0.00 0.00 -0.369 OA ENDBRANCH 4 6 BRANCH 1 21 ATOM 17 C LIG 1 5.531 1.562 -0.667 0.00 0.00 +0.129 A ATOM 18 C LIG 1 4.141 1.459 -0.821 0.00 0.00 +0.058 A ATOM 19 C LIG 1 3.036 2.352 -0.830 0.00 0.00 +0.033 A ATOM 20 C LIG 1 1.895 1.605 -1.032 0.00 0.00 +0.091 A ATOM 21 N LIG 1 2.264 0.285 -1.151 0.00 0.00 -0.303 N ATOM 22 C LIG 1 3.630 0.185 -1.025 0.00 0.00 +0.148 A ATOM 23 N LIG 1 4.335 -0.957 -1.082 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 5.651 -0.733 -0.926 0.00 0.00 +0.225 A ATOM 25 N LIG 1 6.277 0.441 -0.717 0.00 0.00 -0.220 NA BRANCH 17 26 ATOM 26 N LIG 1 6.194 2.760 -0.443 0.00 0.00 -0.343 N ATOM 27 H LIG 1 5.648 3.466 0.030 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 7.126 2.591 -0.084 0.00 0.00 +0.144 HD ENDBRANCH 17 26 ENDBRANCH 1 21 BRANCH 2 29 ATOM 29 O LIG 1 1.012 -3.120 -0.496 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 0.531 -3.507 0.265 0.00 0.00 +0.210 HD ENDBRANCH 2 29 BRANCH 3 31 ATOM 31 O LIG 1 -0.646 -2.166 1.337 0.00 0.00 -0.386 OA ATOM 32 H LIG 1 -1.411 -1.744 1.771 0.00 0.00 +0.210 HD ENDBRANCH 3 31 TORSDOF 5