REMARK Name = BDB033419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 2.671 -0.503 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -0.285 1.695 -1.322 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -0.601 0.445 -0.785 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -0.151 -0.754 -1.349 0.00 0.00 +0.072 A ATOM 5 C LIG 1 0.671 -0.678 -2.477 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.008 0.555 -3.033 0.00 0.00 +0.003 A ATOM 7 N LIG 1 -1.403 0.665 0.314 0.00 0.00 -0.358 N ATOM 8 H LIG 1 -1.744 -0.078 0.916 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 0.534 1.746 -2.470 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -1.599 2.008 0.498 0.00 0.00 +0.102 A ENDROOT BRANCH 1 12 ATOM 11 N LIG 1 -0.845 5.244 -0.792 0.00 0.00 -0.191 NA ATOM 12 C LIG 1 -0.880 4.091 -0.663 0.00 0.00 +0.101 C ENDBRANCH 1 12 BRANCH 4 13 ATOM 13 N LIG 1 -0.469 -2.015 -0.760 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -0.620 -2.754 -1.448 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 0.649 -2.613 0.375 0.00 0.00 +0.090 S ATOM 16 O LIG 1 1.995 -2.345 -0.086 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 0.226 -3.958 0.704 0.00 0.00 -0.148 OA BRANCH 15 18 ATOM 18 C LIG 1 0.502 -1.746 1.887 0.00 0.00 +0.204 A ATOM 19 N LIG 1 -0.726 -1.243 2.342 0.00 0.00 -0.228 NA ATOM 20 C LIG 1 -0.546 -0.696 3.525 0.00 0.00 +0.158 A ATOM 21 S LIG 1 1.056 -0.703 4.137 0.00 0.00 -0.082 S ATOM 22 C LIG 1 1.575 -1.536 2.733 0.00 0.00 +0.095 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4