REMARK Name = BDB052114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.568 -1.566 -0.167 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.537 -2.139 0.430 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.084 -1.877 1.768 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.135 -2.976 1.940 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.649 -3.211 0.524 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.419 -2.995 -0.344 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.795 -1.730 -1.373 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.700 -0.492 1.812 0.00 0.00 +0.099 A ATOM 9 S LIG 1 1.460 0.509 3.194 0.00 0.00 -0.078 S ATOM 10 C LIG 1 2.240 1.800 2.380 0.00 0.00 +0.077 A ATOM 11 C LIG 1 2.706 1.371 1.153 0.00 0.00 +0.101 A ATOM 12 N LIG 1 2.415 0.052 0.846 0.00 0.00 -0.240 NA BRANCH 11 13 ATOM 13 C LIG 1 3.448 2.192 0.189 0.00 0.00 +0.140 A ATOM 14 C LIG 1 4.199 1.695 -0.907 0.00 0.00 +0.051 A ATOM 15 C LIG 1 4.746 2.836 -1.466 0.00 0.00 +0.168 A ATOM 16 C LIG 1 5.602 2.843 -2.568 0.00 0.00 +0.049 A ATOM 17 C LIG 1 5.913 1.597 -3.124 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.373 0.420 -2.597 0.00 0.00 +0.001 A ATOM 19 O LIG 1 4.326 3.928 -0.772 0.00 0.00 -0.354 OA ATOM 20 C LIG 1 4.513 0.451 -1.488 0.00 0.00 +0.014 A ATOM 21 N LIG 1 3.508 3.529 0.275 0.00 0.00 -0.075 NA ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 -1.514 -0.694 0.692 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -2.904 -1.337 0.938 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -3.821 -1.343 -0.305 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.945 -2.363 -0.159 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.399 -3.788 -0.053 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.029 -3.868 0.619 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.805 -2.726 1.604 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 -1.706 1.784 0.696 0.00 0.00 +0.230 C ATOM 30 N LIG 1 -1.617 0.594 0.014 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.669 0.579 -1.000 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -1.709 1.846 1.925 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -1.781 3.040 -0.204 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -0.509 3.854 0.026 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 35 C LIG 1 -3.256 4.934 -0.672 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -3.024 3.756 0.137 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -2.992 4.005 1.129 0.00 0.00 +0.122 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 7