REMARK Name = BDB007739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.170 -1.250 1.820 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.774 -0.033 1.587 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.183 0.785 1.486 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.751 -2.206 2.321 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.193 -0.682 0.087 0.00 0.00 +0.028 A ATOM 6 C LIG 1 1.835 -0.574 0.435 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.271 -1.350 1.460 0.00 0.00 +0.038 A ATOM 8 C LIG 1 2.068 -2.258 2.157 0.00 0.00 +0.013 A ATOM 9 C LIG 1 3.422 -2.356 1.853 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.976 -1.562 0.841 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 3.675 0.172 -0.898 0.00 0.00 -0.340 N ATOM 12 H LIG 1 2.947 0.429 -1.562 0.00 0.00 +0.146 HD BRANCH 11 15 ATOM 13 N LIG 1 7.294 -0.359 -1.085 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 6.184 0.491 -0.592 0.00 0.00 +0.131 C ATOM 15 C LIG 1 5.001 0.153 -1.515 0.00 0.00 +0.087 C ATOM 16 C LIG 1 5.372 -1.159 -2.193 0.00 0.00 +0.040 C ATOM 17 C LIG 1 6.886 -1.051 -2.319 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 18 C LIG 1 9.053 1.477 -2.022 0.00 0.00 +0.215 C ATOM 19 S LIG 1 8.879 0.124 -0.874 0.00 0.00 +0.029 S ATOM 20 O LIG 1 9.000 0.663 0.463 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 9.730 -0.952 -1.335 0.00 0.00 -0.158 OA ENDBRANCH 13 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -2.110 0.243 2.092 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.727 1.452 1.377 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -1.818 2.562 1.533 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -2.202 3.320 1.058 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.115 1.843 1.945 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.325 1.222 1.391 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.600 1.635 0.005 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.839 0.992 -0.584 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.385 -0.176 -0.022 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.514 -0.767 -0.604 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.084 -0.218 -1.752 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.535 0.928 -2.323 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.795 -0.750 1.241 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.417 1.530 -1.744 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.374 -0.237 1.513 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9