REMARK Name = BDB044117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.530 -0.763 0.939 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.888 -0.981 0.441 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.761 -1.960 0.664 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.835 -0.111 0.625 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.939 1.109 0.479 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.222 -0.536 0.012 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.264 -0.867 1.124 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -3.837 -0.286 2.354 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -2.892 -0.518 2.502 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.650 -0.315 0.809 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -6.945 -0.837 1.930 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -6.725 -0.229 3.230 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -8.203 -0.598 1.238 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 -6.859 -3.350 0.789 0.00 0.00 +0.031 C ATOM 15 C LIG 1 -6.781 -2.623 2.129 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -7.867 -3.141 3.074 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.556 -1.209 -1.339 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.564 -0.898 -2.491 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.909 -1.734 -3.747 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -3.540 -0.930 -4.888 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.488 0.146 -4.376 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.794 1.133 -3.435 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.490 0.594 -2.844 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.509 0.326 1.023 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.106 1.258 1.022 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.841 0.120 0.756 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.299 -1.019 0.661 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.719 1.395 0.685 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 5.102 1.004 0.417 0.00 0.00 -0.269 N ATOM 30 H LIG 1 5.655 0.651 1.183 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.528 0.551 -0.794 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.897 0.606 -1.837 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.760 0.017 -0.636 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.456 -0.585 -1.756 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.689 -1.791 -2.310 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.784 -1.081 -1.165 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.761 0.450 -2.846 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.153 2.468 -0.267 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.966 3.743 -0.295 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.774 4.041 -1.401 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.535 5.211 -1.428 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.495 6.095 -0.350 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.692 5.810 0.753 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.929 4.641 0.782 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.533 -1.675 2.169 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -0.040 -1.044 3.389 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -1.404 -0.974 3.554 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -1.583 -0.371 4.710 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -0.395 -0.050 5.298 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -0.285 0.430 6.182 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.603 -0.477 4.467 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18