REMARK Name = BDB036600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.000 -3.237 1.656 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.993 -3.954 0.939 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.778 -2.493 -0.885 0.00 0.00 +0.142 A ATOM 4 C LIG 1 5.320 -1.206 -0.611 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.698 -0.376 0.331 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.557 -0.874 0.955 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.998 -2.110 0.701 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.876 -2.163 1.573 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.773 -1.045 2.295 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.825 -0.236 1.903 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.616 -2.952 -0.242 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.037 -4.547 -2.090 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.493 -3.229 -1.808 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 6.489 -0.818 -1.322 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.890 -1.635 -1.788 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 7.019 0.412 -1.515 0.00 0.00 +0.119 A ATOM 17 N LIG 1 8.301 0.536 -1.996 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.948 -0.209 -2.220 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.715 1.806 -2.147 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.657 2.520 -1.760 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.569 1.706 -1.374 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.687 4.075 -1.760 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.810 4.865 -0.823 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.518 4.858 -2.297 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.320 -3.298 2.678 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.163 -3.200 4.039 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.068 -4.482 2.285 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.306 -1.900 2.226 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.795 -1.815 0.915 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.596 -0.730 0.531 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.947 0.270 1.449 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.458 0.171 2.757 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -1.664 -0.917 3.151 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.854 1.420 1.060 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -5.230 0.962 0.532 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -5.242 1.369 -0.875 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -4.492 2.622 -0.928 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -3.288 2.310 -0.053 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 C LIG 1 -6.546 1.415 -1.538 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -7.375 0.125 -1.482 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -8.742 0.490 -1.734 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -8.849 1.919 -1.670 0.00 0.00 +0.161 C ATOM 43 C LIG 1 -7.561 2.439 -1.061 0.00 0.00 +0.049 C ENDBRANCH 36 39 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.434 -2.756 -0.015 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.567 -3.391 -0.609 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -1.207 -0.927 4.440 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -2.219 -1.370 5.345 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11