REMARK Name = BDB028006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 -0.032 -1.014 0.00 0.00 +0.122 C ATOM 2 C LIG 1 0.093 1.176 -0.810 0.00 0.00 +0.050 C ATOM 3 C LIG 1 1.546 0.844 -1.127 0.00 0.00 +0.107 C ATOM 4 N LIG 1 2.018 -0.243 -0.266 0.00 0.00 -0.330 N ATOM 5 C LIG 1 1.028 -1.183 0.268 0.00 0.00 +0.107 C ATOM 6 C LIG 1 -0.116 -1.358 -0.727 0.00 0.00 +0.050 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.352 -0.311 0.118 0.00 0.00 +0.030 A ATOM 8 C LIG 1 3.756 -0.963 1.295 0.00 0.00 +0.023 A ATOM 9 C LIG 1 5.100 -1.033 1.682 0.00 0.00 +0.002 A ATOM 10 C LIG 1 6.084 -0.450 0.894 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.720 0.201 -0.278 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.373 0.266 -0.656 0.00 0.00 +0.023 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O LIG 1 -1.964 0.043 -0.139 0.00 0.00 -0.364 OA BRANCH 13 20 ATOM 14 O LIG 1 -6.410 -1.186 -0.369 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -5.374 -0.527 -0.380 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -4.793 -0.152 -1.565 0.00 0.00 -0.254 N ATOM 17 H LIG 1 -5.303 -0.401 -2.401 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -3.722 0.690 -1.739 0.00 0.00 +0.248 C ATOM 19 O LIG 1 -3.417 1.105 -2.855 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -2.920 1.043 -0.481 0.00 0.00 +0.205 C ATOM 21 C LIG 1 -3.891 1.180 0.690 0.00 0.00 +0.050 C ATOM 22 C LIG 1 -4.665 -0.116 0.887 0.00 0.00 +0.099 C ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 3