REMARK Name = BDB059935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.429 -1.658 -2.498 0.00 0.00 +0.065 C ATOM 2 C LIG 1 -1.846 -2.950 -1.896 0.00 0.00 +0.181 C ATOM 3 C LIG 1 -2.380 -4.132 -2.726 0.00 0.00 +0.065 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.297 -3.242 -0.436 0.00 0.00 +0.275 C ATOM 5 N LIG 1 -3.480 -2.615 0.004 0.00 0.00 -0.182 N ATOM 6 H LIG 1 -4.023 -2.003 -0.595 0.00 0.00 +0.177 HD ATOM 7 O LIG 1 -1.676 -4.010 0.289 0.00 0.00 -0.270 OA BRANCH 5 8 ATOM 8 S LIG 1 -4.079 -2.835 1.546 0.00 0.00 +0.074 S ATOM 9 O LIG 1 -4.517 -4.204 1.694 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.184 -2.188 2.479 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.552 -1.837 1.458 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -6.675 -2.339 0.797 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -7.834 -1.562 0.716 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.883 -0.294 1.305 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -6.755 0.185 1.985 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.587 -0.580 2.062 0.00 0.00 +0.030 A BRANCH 14 17 ATOM 17 N LIG 1 -9.024 0.533 1.282 0.00 0.00 -0.282 N ATOM 18 H LIG 1 -8.955 1.402 1.796 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -10.182 0.336 0.550 0.00 0.00 +0.248 C ATOM 20 O LIG 1 -10.373 -0.529 -0.297 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -11.262 1.329 0.809 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -12.063 1.742 -0.260 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -13.087 2.666 -0.050 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -13.321 3.169 1.230 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -12.537 2.746 2.302 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -11.509 1.823 2.096 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 5 8 ENDBRANCH 2 4 BRANCH 2 27 ATOM 27 O LIG 1 -0.415 -3.012 -2.068 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 0.299 -1.912 -1.684 0.00 0.00 +0.122 A ATOM 29 C LIG 1 0.377 -1.468 -0.367 0.00 0.00 +0.046 A ATOM 30 C LIG 1 1.153 -0.348 -0.054 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.874 0.321 -1.052 0.00 0.00 -0.044 A ATOM 32 C LIG 1 1.818 -0.157 -2.366 0.00 0.00 +0.007 A ATOM 33 C LIG 1 1.041 -1.274 -2.676 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 2.743 1.504 -0.711 0.00 0.00 +0.076 C BRANCH 34 35 ATOM 35 C LIG 1 4.121 1.080 -0.209 0.00 0.00 +0.233 C BRANCH 35 36 ATOM 36 O LIG 1 4.937 2.250 -0.113 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 6.267 2.049 0.134 0.00 0.00 +0.121 A ATOM 38 C LIG 1 7.081 3.165 -0.081 0.00 0.00 +0.048 A ATOM 39 C LIG 1 8.462 3.088 0.122 0.00 0.00 +0.033 A ATOM 40 C LIG 1 9.053 1.894 0.543 0.00 0.00 +0.086 A ATOM 41 C LIG 1 8.226 0.788 0.790 0.00 0.00 +0.033 A ATOM 42 C LIG 1 6.843 0.861 0.583 0.00 0.00 +0.048 A BRANCH 40 43 ATOM 43 N LIG 1 10.448 1.859 0.737 0.00 0.00 -0.149 NA ATOM 44 N LIG 1 10.956 0.878 0.148 0.00 0.00 -0.149 NA BRANCH 44 45 ATOM 45 C LIG 1 12.358 0.858 0.274 0.00 0.00 +0.086 A ATOM 46 C LIG 1 13.122 0.554 -0.860 0.00 0.00 +0.029 A ATOM 47 C LIG 1 14.515 0.488 -0.790 0.00 0.00 +0.002 A ATOM 48 C LIG 1 15.162 0.720 0.423 0.00 0.00 +0.000 A ATOM 49 C LIG 1 14.415 1.011 1.566 0.00 0.00 +0.002 A ATOM 50 C LIG 1 13.021 1.073 1.492 0.00 0.00 +0.029 A ENDBRANCH 44 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 13