REMARK Name = BDB002312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 -0.332 -1.368 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.014 0.062 -2.462 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.326 1.483 -2.691 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.631 1.562 -4.188 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.181 0.179 -4.508 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.329 -0.732 -3.641 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.091 0.510 -0.538 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.520 1.927 -1.815 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.204 2.029 -0.478 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -0.344 1.569 -0.186 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -2.634 2.173 -2.269 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.214 2.240 0.540 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 -1.713 3.100 1.700 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -2.643 3.864 2.429 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.239 4.652 3.509 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.899 4.685 3.883 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.036 3.929 3.180 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.366 3.141 2.099 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -2.791 0.900 0.984 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -2.082 0.030 1.829 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -2.630 -1.196 2.213 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.886 -1.577 1.746 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.592 -0.737 0.890 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.048 0.491 0.508 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 1.080 -1.835 -1.212 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 2.488 -1.947 -0.794 0.00 0.00 -0.303 N ATOM 27 H LIG 1 3.166 -1.702 -1.503 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.921 -1.810 0.521 0.00 0.00 +0.230 C ATOM 29 O LIG 1 2.156 -1.782 1.478 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.471 -1.790 0.641 0.00 0.00 +0.137 C ATOM 31 C LIG 1 5.026 -3.208 0.530 0.00 0.00 +0.034 C BRANCH 30 32 ATOM 32 N LIG 1 4.960 -1.035 1.813 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 5.961 -0.874 1.708 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 4.738 -1.683 3.099 0.00 0.00 +0.101 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 36 ATOM 35 C LIG 1 -1.252 -2.865 -0.941 0.00 0.00 +0.006 C ATOM 36 C LIG 1 0.093 -2.572 -0.295 0.00 0.00 +0.028 C ENDBRANCH 25 36 ENDBRANCH 1 25 TORSDOF 9