REMARK Name = BDB017798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.040 0.457 -0.597 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.301 0.333 0.349 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.836 0.198 -1.631 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.499 0.118 -2.812 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.492 0.534 -0.794 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.187 -0.837 -0.537 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.682 -1.950 -1.467 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.535 -3.217 -1.355 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.139 -3.427 0.033 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.281 -2.804 1.123 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.122 -1.292 0.937 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -2.067 1.673 0.084 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -4.066 2.464 -1.121 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -3.500 1.844 -0.036 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.107 1.256 0.533 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.412 3.029 -1.990 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -6.146 2.641 -2.358 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.561 2.377 -1.176 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -6.352 2.074 0.071 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -6.072 0.748 0.661 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 -6.631 0.604 2.018 0.00 0.00 +0.107 C ATOM 22 C LIG 1 -8.147 0.542 2.098 0.00 0.00 +0.181 C ATOM 23 S LIG 1 -8.765 -0.809 1.131 0.00 0.00 -0.029 S ATOM 24 O LIG 1 -10.181 -0.580 0.911 0.00 0.00 -0.174 OA ATOM 25 O LIG 1 -8.301 -2.047 1.727 0.00 0.00 -0.174 OA ATOM 26 C LIG 1 -7.935 -0.587 -0.420 0.00 0.00 +0.181 C ATOM 27 C LIG 1 -6.446 -0.391 -0.199 0.00 0.00 +0.107 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 28 ATOM 28 C LIG 1 2.306 0.086 -1.201 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 2.953 -0.848 -2.126 0.00 0.00 -0.304 N ATOM 30 H LIG 1 2.852 -0.614 -3.109 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 2.946 -2.199 -1.839 0.00 0.00 +0.213 C ATOM 32 O LIG 1 2.591 -2.655 -0.759 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 3.429 -3.046 -3.000 0.00 0.00 +0.092 C ATOM 34 C LIG 1 3.425 -4.529 -2.674 0.00 0.00 +0.013 C ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 2.922 1.486 -1.257 0.00 0.00 +0.094 C BRANCH 35 36 ATOM 36 C LIG 1 4.155 1.561 -0.413 0.00 0.00 +0.082 A ATOM 37 S LIG 1 5.711 1.379 -1.113 0.00 0.00 -0.072 S ATOM 38 C LIG 1 6.431 1.583 0.438 0.00 0.00 +0.039 A ATOM 39 C LIG 1 5.424 1.781 1.383 0.00 0.00 +0.078 A ATOM 40 C LIG 1 5.790 1.971 2.729 0.00 0.00 +0.029 A ATOM 41 C LIG 1 7.142 1.959 3.093 0.00 0.00 +0.006 A ATOM 42 C LIG 1 8.148 1.759 2.140 0.00 0.00 -0.044 A ATOM 43 C LIG 1 7.792 1.569 0.792 0.00 0.00 +0.021 A ATOM 44 N LIG 1 4.131 1.770 0.885 0.00 0.00 -0.244 NA BRANCH 42 45 ATOM 45 C LIG 1 9.605 1.753 2.577 0.00 0.00 +0.013 C ATOM 46 C LIG 1 10.273 0.405 2.295 0.00 0.00 +0.012 C ATOM 47 C LIG 1 10.389 2.898 1.932 0.00 0.00 +0.012 C ENDBRANCH 42 45 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 13