REMARK Name = BDB000197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.012 0.064 -0.599 0.00 0.00 +0.165 A ATOM 2 S LIG 1 0.293 -0.370 -2.087 0.00 0.00 -0.056 S ATOM 3 C LIG 1 -1.226 -0.391 -1.327 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.517 -0.674 -2.012 0.00 0.00 +0.049 C ATOM 5 C LIG 1 -3.534 -1.237 -1.002 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -3.487 -0.556 0.356 0.00 0.00 -0.038 A ATOM 7 C LIG 1 -2.271 -0.031 0.853 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.220 0.525 2.134 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -3.369 0.563 2.924 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -4.569 0.040 2.442 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.629 -0.524 1.166 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -1.090 -0.071 0.006 0.00 0.00 +0.084 A ATOM 13 N LIG 1 0.197 0.198 0.423 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 3.337 0.174 -1.409 0.00 0.00 +0.235 C ATOM 15 N LIG 1 2.358 0.269 -0.445 0.00 0.00 -0.263 N ATOM 16 H LIG 1 2.607 0.511 0.502 0.00 0.00 +0.157 HD ATOM 17 O LIG 1 3.177 -0.094 -2.596 0.00 0.00 -0.274 OA BRANCH 14 19 ATOM 18 C LIG 1 5.149 -0.390 0.301 0.00 0.00 +0.033 C ATOM 19 C LIG 1 4.750 0.498 -0.871 0.00 0.00 +0.135 C BRANCH 19 20 ATOM 20 N LIG 1 4.838 1.921 -0.493 0.00 0.00 -0.320 NA ATOM 21 H LIG 1 4.108 2.170 0.171 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 4.665 2.487 -1.326 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 1 15 TORSDOF 3