REMARK Name = BDB033443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.557 1.574 2.338 0.00 0.00 -0.214 N ATOM 2 H LIG 1 -1.158 2.246 2.816 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.264 0.443 1.833 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.156 0.470 0.750 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -2.912 -0.648 0.376 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -3.693 -0.271 -0.754 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -3.400 1.042 -1.050 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -2.776 -1.839 1.122 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.909 -1.871 2.217 0.00 0.00 +0.003 A ATOM 10 N LIG 1 -2.474 1.477 -0.140 0.00 0.00 -0.358 N ATOM 11 H LIG 1 -2.012 2.383 -0.158 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -1.178 -0.741 2.573 0.00 0.00 +0.026 A BRANCH 6 13 ATOM 13 C LIG 1 -4.615 -1.090 -1.478 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -5.362 -1.760 -2.061 0.00 0.00 -0.191 NA ENDBRANCH 6 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 0.531 2.391 1.339 0.00 0.00 +0.080 S ATOM 16 O LIG 1 1.249 3.308 2.198 0.00 0.00 -0.149 OA ATOM 17 O LIG 1 -0.190 2.889 0.185 0.00 0.00 -0.149 OA BRANCH 15 20 ATOM 18 C LIG 1 2.935 -0.441 -0.485 0.00 0.00 +0.080 A ATOM 19 S LIG 1 1.398 0.319 -0.621 0.00 0.00 -0.052 S ATOM 20 C LIG 1 1.746 1.258 0.766 0.00 0.00 +0.165 A ATOM 21 C LIG 1 3.002 0.939 1.233 0.00 0.00 +0.147 A ATOM 22 N LIG 1 3.678 -0.035 0.524 0.00 0.00 -0.250 NA BRANCH 18 24 ATOM 23 C LIG 1 4.165 -0.887 -2.608 0.00 0.00 +0.011 C ATOM 24 C LIG 1 3.355 -1.487 -1.469 0.00 0.00 +0.059 C ENDBRANCH 18 24 ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 5