REMARK Name = BDB026899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.795 1.756 0.147 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.569 3.046 0.389 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.367 3.768 1.577 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.065 4.953 1.818 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.965 5.438 0.872 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.160 4.745 -0.321 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.462 3.561 -0.566 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.335 2.037 -0.774 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 -0.001 1.886 -1.729 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.529 1.224 -0.528 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 1.402 -0.263 -0.893 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.158 -2.303 -0.366 0.00 0.00 +0.105 A ATOM 13 C LIG 1 4.834 -1.761 -1.612 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.615 -1.101 -1.780 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.712 -0.993 -0.712 0.00 0.00 -0.046 A ATOM 16 C LIG 1 3.048 -1.550 0.531 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.266 -2.210 0.705 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.687 -3.166 -0.161 0.00 0.00 +0.056 S ATOM 19 O LIG 1 7.132 -3.659 -1.444 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.607 -4.010 1.008 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 7.737 -1.920 0.245 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.459 -1.831 -0.470 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.104 -2.071 1.185 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.711 0.640 -0.429 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.671 0.361 -1.632 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.615 -0.083 0.479 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.483 -1.179 0.143 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -4.162 -1.556 1.304 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -5.097 -2.604 1.334 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -5.347 -3.292 0.138 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -4.684 -2.938 -1.037 0.00 0.00 +0.022 A ATOM 32 CL LIG 1 -6.477 -4.599 0.055 0.00 0.00 -0.082 Cl ATOM 33 CL LIG 1 -5.881 -2.989 2.823 0.00 0.00 -0.080 Cl ATOM 34 N LIG 1 -3.730 -0.723 2.309 0.00 0.00 -0.359 N ATOM 35 H LIG 1 -4.067 -0.765 3.264 0.00 0.00 +0.165 HD ATOM 36 C LIG 1 -3.755 -1.889 -1.046 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -2.799 0.159 1.829 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9