REMARK Name = BDB033893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.670 -1.767 -0.226 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.333 -0.621 -0.024 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.898 -0.131 -1.183 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.912 -0.758 -1.987 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.602 -0.175 1.095 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.972 0.854 -1.106 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.290 0.084 -0.882 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.175 0.702 -0.028 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.941 1.594 0.388 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.534 -0.987 -1.436 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.465 0.112 0.296 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.973 0.582 1.642 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -7.317 0.943 1.806 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -7.790 1.381 3.047 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -6.938 1.419 4.151 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.608 1.027 4.013 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -8.239 0.913 0.791 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -7.865 0.084 -0.314 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -5.127 0.608 2.767 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.474 0.426 -0.810 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.029 1.684 -2.394 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -2.913 2.929 -2.263 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -2.813 3.817 -3.509 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.577 5.137 -3.381 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.020 4.955 -3.281 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.256 4.443 -2.432 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -5.353 4.388 -4.059 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.735 -2.078 1.129 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.365 -1.952 1.052 0.00 0.00 -0.302 N ATOM 30 H LIG 1 0.818 -1.750 1.884 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 3.446 -2.156 0.128 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.295 -2.090 2.570 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 5.008 -3.860 2.480 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.691 -2.522 2.550 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.341 -1.865 2.120 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.182 -4.753 2.642 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 6.808 -5.576 2.062 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.482 -4.101 2.222 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.128 -0.719 3.237 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.835 0.377 2.490 0.00 0.00 +0.082 A ATOM 41 S LIG 1 2.953 1.693 1.830 0.00 0.00 -0.072 S ATOM 42 C LIG 1 4.419 2.384 1.245 0.00 0.00 +0.039 A ATOM 43 C LIG 1 5.483 1.549 1.591 0.00 0.00 +0.078 A ATOM 44 C LIG 1 6.788 1.923 1.212 0.00 0.00 +0.029 A ATOM 45 C LIG 1 6.995 3.115 0.506 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.921 3.938 0.159 0.00 0.00 -0.049 A ATOM 47 C LIG 1 6.161 5.233 -0.564 0.00 0.00 +0.044 C ATOM 48 C LIG 1 4.615 3.582 0.535 0.00 0.00 +0.020 A ATOM 49 N LIG 1 5.139 0.409 2.300 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -0.051 -3.047 -0.658 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 0.612 -3.631 -1.878 0.00 0.00 +0.044 A ATOM 52 N LIG 1 0.186 -3.169 -3.083 0.00 0.00 -0.260 NA ATOM 53 C LIG 1 0.795 -3.674 -4.181 0.00 0.00 +0.111 A ATOM 54 C LIG 1 1.821 -4.606 -4.138 0.00 0.00 +0.020 A ATOM 55 C LIG 1 2.254 -5.051 -2.893 0.00 0.00 +0.003 A ATOM 56 C LIG 1 1.645 -4.558 -1.743 0.00 0.00 +0.023 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17