REMARK Name = BDB034003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.066 -1.183 -0.077 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.191 -1.514 1.256 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.425 -1.241 1.875 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.951 -1.370 -0.908 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.295 -0.552 -0.436 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 1.884 -1.796 1.013 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.345 -1.562 -0.234 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.430 -2.296 -0.927 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.541 -1.168 2.009 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 3.497 -3.147 2.398 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.901 -2.918 1.021 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 0.265 -0.035 -1.879 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 1.438 0.850 -2.165 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.812 0.243 -2.994 0.00 0.00 -0.072 S ATOM 15 C LIG 1 3.566 1.787 -2.876 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.705 2.661 -2.213 0.00 0.00 +0.078 A ATOM 17 C LIG 1 3.121 3.989 -2.005 0.00 0.00 +0.029 A ATOM 18 C LIG 1 4.378 4.406 -2.460 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.238 3.524 -3.124 0.00 0.00 -0.044 A ATOM 20 C LIG 1 4.830 2.194 -3.338 0.00 0.00 +0.021 A ATOM 21 N LIG 1 1.495 2.116 -1.815 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 6.596 4.017 -3.597 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.736 3.283 -2.886 0.00 0.00 +0.012 C ATOM 24 C LIG 1 6.741 3.906 -5.117 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.417 -2.057 1.848 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -2.106 -3.080 2.974 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.414 -2.467 4.205 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.132 -3.517 5.279 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.330 -4.690 4.727 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.013 -5.310 3.514 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.288 -4.269 2.432 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.344 -0.915 2.338 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -3.858 -0.114 1.246 0.00 0.00 -0.312 N ATOM 34 H LIG 1 -3.248 0.560 0.792 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.891 -0.559 0.448 0.00 0.00 +0.227 C ATOM 36 O LIG 1 -5.600 -1.520 0.737 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.033 0.202 -0.878 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 N LIG 1 -4.502 1.589 -0.785 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 -4.301 2.171 -2.131 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -5.452 3.079 -2.589 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -5.667 4.195 -1.716 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -5.286 3.929 -0.358 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -5.418 2.443 0.014 0.00 0.00 +0.113 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12