REMARK Name = BDB002304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 -1.216 1.940 0.00 0.00 +0.069 C ATOM 2 C LIG 1 -0.942 -2.448 1.593 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.845 -3.392 2.802 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.181 -2.578 3.899 0.00 0.00 +0.001 C ATOM 5 C LIG 1 0.764 -1.670 3.134 0.00 0.00 +0.012 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.366 -2.002 1.284 0.00 0.00 +0.217 C ATOM 7 N LIG 1 -2.460 -1.316 0.096 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -1.634 -1.226 -0.493 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.320 -2.217 2.022 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.717 -0.799 -0.414 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -3.701 -0.863 -1.937 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -2.960 0.048 -2.708 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -2.941 -0.046 -4.101 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.654 -1.056 -4.742 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.384 -1.975 -3.992 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.405 -1.883 -2.599 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.062 0.589 0.125 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.093 1.474 0.625 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -3.453 2.739 1.094 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.785 3.143 1.062 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.760 2.284 0.563 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.402 1.018 0.096 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 23 ATOM 23 C LIG 1 0.744 -0.750 0.739 0.00 0.00 +0.157 C ATOM 24 O LIG 1 0.369 -1.005 -0.414 0.00 0.00 -0.295 OA BRANCH 23 25 ATOM 25 C LIG 1 1.945 0.181 0.980 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 1.495 1.658 1.058 0.00 0.00 +0.017 C ATOM 27 C LIG 1 0.945 2.217 -0.269 0.00 0.00 +0.006 C ATOM 28 C LIG 1 0.520 3.678 -0.131 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.661 4.548 0.388 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.224 4.007 1.697 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.646 2.545 1.569 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 3.872 -1.040 0.053 0.00 0.00 +0.230 C ATOM 33 N LIG 1 2.901 -0.070 -0.097 0.00 0.00 -0.304 N ATOM 34 H LIG 1 2.529 0.048 -1.032 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.111 -1.559 1.145 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 4.703 -1.358 -1.220 0.00 0.00 +0.137 C ATOM 37 C LIG 1 3.819 -1.747 -2.402 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 6.905 -2.337 -1.565 0.00 0.00 +0.101 C ATOM 39 N LIG 1 5.610 -2.488 -0.919 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 5.742 -2.520 0.099 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 10