REMARK Name = BDB002861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 0.687 1.023 0.00 0.00 +0.091 C ATOM 2 C LIG 1 -1.180 0.264 1.491 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.988 1.360 0.828 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -2.558 0.977 -0.542 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.935 0.570 -0.291 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -4.837 0.121 -1.231 0.00 0.00 +0.216 C ATOM 7 O LIG 1 -6.000 -0.142 -0.925 0.00 0.00 -0.276 OA ATOM 8 C LIG 1 -4.346 0.893 1.080 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -3.231 1.798 1.605 0.00 0.00 +0.084 C ATOM 10 O LIG 1 -1.071 2.450 0.691 0.00 0.00 -0.385 OA ATOM 11 N LIG 1 0.228 1.903 0.575 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 3.695 -0.600 0.558 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.557 0.217 0.526 0.00 0.00 +0.033 A ATOM 14 C LIG 1 1.345 -0.212 1.089 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.271 -1.465 1.699 0.00 0.00 +0.010 A ATOM 16 C LIG 1 2.401 -2.282 1.735 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.604 -1.852 1.167 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 6.093 -0.713 -0.156 0.00 0.00 +0.243 C ATOM 19 N LIG 1 4.871 -0.084 -0.029 0.00 0.00 -0.282 N ATOM 20 H LIG 1 4.780 0.844 -0.415 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 6.349 -1.859 0.200 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 8.290 -0.488 -1.190 0.00 0.00 +0.017 C ATOM 23 C LIG 1 7.162 0.134 -0.800 0.00 0.00 +0.004 C ATOM 24 C LIG 1 6.995 1.613 -0.956 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 8 25 ATOM 25 C LIG 1 -4.511 -0.394 1.912 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -3.698 -0.793 2.739 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -5.646 -1.107 1.646 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -5.732 -2.023 2.063 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -6.132 -0.944 0.762 0.00 0.00 +0.145 HD ENDBRANCH 8 25 BRANCH 6 30 ATOM 30 C LIG 1 -4.304 -0.056 -2.643 0.00 0.00 +0.092 C ATOM 31 C LIG 1 -5.373 -0.543 -3.606 0.00 0.00 +0.013 C ENDBRANCH 6 30 TORSDOF 5