REMARK Name = BDB002835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 -1.809 3.293 0.00 0.00 +0.278 A ATOM 2 O LIG 1 0.685 -1.464 3.264 0.00 0.00 -0.414 OA ATOM 3 C LIG 1 0.626 -0.147 2.893 0.00 0.00 +0.238 A ATOM 4 N LIG 1 -0.610 0.279 2.717 0.00 0.00 -0.110 NA ATOM 5 N LIG 1 -1.428 -0.796 2.983 0.00 0.00 -0.101 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.916 0.578 2.710 0.00 0.00 +0.161 C ATOM 7 C LIG 1 1.998 1.785 3.645 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N LIG 1 2.018 0.986 1.320 0.00 0.00 -0.270 N ATOM 9 H LIG 1 1.187 1.222 0.794 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 3.207 1.273 0.732 0.00 0.00 +0.401 C ATOM 11 O LIG 1 4.294 1.149 1.270 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 2.973 1.717 -0.523 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 4.073 2.088 -1.395 0.00 0.00 +0.107 C ATOM 14 C LIG 1 3.408 2.509 -2.715 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.993 0.893 -1.674 0.00 0.00 +0.055 C ATOM 16 C LIG 1 4.846 3.288 -0.834 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 3 6 BRANCH 1 17 ATOM 17 S LIG 1 -1.190 -3.402 3.693 0.00 0.00 -0.056 S BRANCH 17 18 ATOM 18 C LIG 1 -2.914 -3.312 3.141 0.00 0.00 +0.175 C BRANCH 18 21 ATOM 19 N LIG 1 -3.097 -2.147 1.015 0.00 0.00 -0.285 N ATOM 20 H LIG 1 -2.953 -1.344 1.619 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -3.000 -3.390 1.623 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -2.989 -4.481 1.059 0.00 0.00 -0.275 OA BRANCH 19 28 ATOM 23 C LIG 1 -3.854 -0.886 -4.543 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.639 -1.218 -3.097 0.00 0.00 -0.050 A ATOM 25 C LIG 1 -3.530 -0.208 -2.136 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.353 -0.510 -0.771 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -3.230 0.640 0.193 0.00 0.00 +0.045 C ATOM 28 C LIG 1 -3.282 -1.859 -0.359 0.00 0.00 +0.036 A ATOM 29 C LIG 1 -3.410 -2.862 -1.326 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -3.589 -2.547 -2.678 0.00 0.00 +0.005 A ENDBRANCH 19 28 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8