REMARK Name = BDB028783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.276 0.118 -0.966 0.00 0.00 +0.171 A ATOM 2 N LIG 1 1.053 0.380 -0.762 0.00 0.00 -0.316 N ATOM 3 C LIG 1 1.778 -0.703 -1.198 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.804 -1.568 -1.697 0.00 0.00 +0.090 A ATOM 5 C LIG 1 1.194 -2.798 -2.247 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.555 -3.126 -2.271 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.511 -2.248 -1.754 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.143 -1.016 -1.203 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.460 -1.045 -1.548 0.00 0.00 -0.222 NA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.639 1.565 -0.091 0.00 0.00 +0.090 C ATOM 11 C LIG 1 2.756 2.375 -0.712 0.00 0.00 +0.027 C ATOM 12 C LIG 1 1.395 2.979 -0.565 0.00 0.00 +0.027 C ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 S LIG 1 -1.578 1.161 -0.506 0.00 0.00 -0.075 S BRANCH 13 20 ATOM 14 O LIG 1 -4.593 -1.858 2.115 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -3.748 -1.030 1.790 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -2.422 -1.369 1.700 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -2.206 -2.318 1.974 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -1.359 -0.501 1.708 0.00 0.00 +0.233 C ATOM 19 O LIG 1 -0.238 -0.873 2.054 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -1.639 0.936 1.303 0.00 0.00 +0.141 C ATOM 21 C LIG 1 -2.994 1.360 1.869 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -4.106 0.400 1.462 0.00 0.00 +0.098 C ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 3