REMARK Name = BDB044393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.587 0.963 -0.022 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.509 0.260 0.713 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.783 1.176 -0.660 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.888 1.922 -1.636 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.340 1.559 -0.482 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.221 3.014 -0.045 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 2.051 1.004 -0.511 0.00 0.00 -0.308 N ATOM 8 H LIG 1 2.019 1.385 -1.453 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.835 0.740 0.084 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.691 -0.058 1.008 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.251 0.210 -0.218 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 4.316 0.476 -1.320 0.00 0.00 +0.144 C BRANCH 12 13 ATOM 13 O LIG 1 3.699 0.248 -2.606 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 3.663 -0.723 -2.719 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 5.620 -0.337 -1.233 0.00 0.00 +0.102 C BRANCH 15 16 ATOM 16 S LIG 1 5.312 -2.141 -1.333 0.00 0.00 -0.152 S BRANCH 16 17 ATOM 17 C LIG 1 6.985 -2.840 -0.956 0.00 0.00 +0.008 C ATOM 18 C LIG 1 7.352 -2.578 0.510 0.00 0.00 +0.022 C ATOM 19 C LIG 1 8.053 -2.264 -1.891 0.00 0.00 +0.022 C ATOM 20 C LIG 1 6.879 -4.356 -1.185 0.00 0.00 +0.022 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 3.749 0.388 1.234 0.00 0.00 +0.028 C BRANCH 21 23 ATOM 22 C LIG 1 4.233 1.737 3.293 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.759 1.810 1.836 0.00 0.00 -0.015 C ATOM 24 C LIG 1 4.629 2.803 1.071 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 11 21 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -3.986 0.402 -0.091 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -5.183 1.129 -0.494 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -5.121 1.784 -1.266 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -6.381 0.981 0.123 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -6.584 0.231 1.065 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -7.287 1.782 -0.477 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.664 1.814 -0.023 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -9.356 2.828 -0.947 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -8.764 2.320 1.420 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -9.339 0.450 -0.200 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -4.009 -1.039 -0.629 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.053 -1.960 0.089 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.855 -2.362 -0.516 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.960 -3.183 0.171 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.258 -3.617 1.461 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.453 -3.232 2.067 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.347 -2.407 1.385 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 16