REMARK Name = BDB048920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.189 -1.039 1.072 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.729 0.429 0.448 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.313 -0.344 0.759 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.420 0.087 0.194 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.232 0.659 -0.686 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.441 1.487 -0.301 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 2.999 0.937 -1.654 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 1.890 0.662 -2.535 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 1.134 0.355 -1.996 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.894 1.889 -2.441 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 5.031 0.973 -3.496 0.00 0.00 -0.026 S ATOM 12 O LIG 1 4.304 -0.051 -4.225 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 6.176 0.601 -2.685 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 6.282 3.375 -4.041 0.00 0.00 +0.031 C ATOM 15 C LIG 1 5.580 2.194 -4.703 0.00 0.00 +0.124 C ATOM 16 C LIG 1 6.498 1.538 -5.731 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 3.422 2.201 0.658 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 4.370 1.336 1.520 0.00 0.00 -0.009 C ATOM 19 C LIG 1 5.349 0.491 0.692 0.00 0.00 +0.003 C ATOM 20 C LIG 1 6.619 0.086 1.448 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.408 0.045 2.953 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.969 1.404 3.498 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.149 2.228 2.502 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 -1.559 -1.269 0.590 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.635 -1.520 -0.388 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.612 -0.555 1.130 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.509 0.111 2.162 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.918 -0.613 0.309 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 -5.009 -0.264 1.223 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -4.894 0.624 1.700 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -5.659 -1.251 1.938 0.00 0.00 +0.214 C ATOM 32 O LIG 1 -5.551 -2.443 1.673 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 -6.529 -0.684 3.054 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 -7.187 -1.696 4.024 0.00 0.00 -0.029 C ATOM 35 C LIG 1 -8.209 -2.589 3.299 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -7.940 -0.892 5.106 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -6.133 -2.567 4.728 0.00 0.00 +0.011 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.806 0.384 -0.857 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.933 0.423 -1.869 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.972 1.500 -2.769 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.974 1.591 -3.737 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.942 0.597 -3.831 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.902 -0.491 -2.961 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.905 -0.579 -1.986 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 0.615 -2.344 1.092 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 1.230 -2.694 -0.216 0.00 0.00 +0.061 A ATOM 47 N LIG 1 2.530 -2.320 -0.469 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 2.779 -2.726 -1.695 0.00 0.00 +0.196 A ATOM 49 N LIG 1 1.692 -3.341 -2.249 0.00 0.00 -0.351 N ATOM 50 H LIG 1 1.640 -3.709 -3.190 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.694 -3.338 -1.310 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18