REMARK Name = BDB036674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.188 4.558 -0.271 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.521 5.163 -1.020 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 2.764 0.121 0.518 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.076 0.794 1.562 0.00 0.00 +0.142 A ATOM 5 C LIG 1 1.335 1.963 1.314 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.261 2.463 -0.000 0.00 0.00 +0.068 A ATOM 7 C LIG 1 1.950 1.781 -0.988 0.00 0.00 +0.171 A ATOM 8 O LIG 1 1.781 2.411 -2.178 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 0.987 3.526 -2.000 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 0.654 3.540 -0.704 0.00 0.00 +0.188 A ATOM 11 C LIG 1 2.702 0.625 -0.789 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 3.529 -1.025 0.858 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.189 -1.428 1.734 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 6.096 -2.988 -0.618 0.00 0.00 +0.064 A ATOM 15 N LIG 1 6.308 -1.811 -1.220 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 5.372 -1.008 -0.684 0.00 0.00 -0.264 N ATOM 17 H LIG 1 5.376 -0.028 -0.936 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 4.531 -1.639 0.192 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.011 -2.924 0.288 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 6.435 -4.969 -2.108 0.00 0.00 +0.010 C ATOM 21 C LIG 1 6.959 -4.163 -0.929 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 2.199 0.204 2.803 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 1.514 0.821 3.887 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 -1.355 4.394 0.920 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -2.326 5.448 0.704 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -0.655 4.318 2.186 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.175 2.858 0.564 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -2.645 2.616 -0.738 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -3.261 1.388 -1.026 0.00 0.00 +0.059 A ATOM 30 C LIG 1 -3.417 0.380 -0.052 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -2.947 0.661 1.240 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -2.358 1.891 1.554 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -4.050 -0.915 -0.377 0.00 0.00 +0.160 A ATOM 34 N LIG 1 -4.436 -1.126 -1.651 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 -5.005 -2.318 -1.919 0.00 0.00 +0.118 A ATOM 36 C LIG 1 -5.195 -3.308 -0.980 0.00 0.00 -0.014 A ATOM 37 C LIG 1 -5.859 -4.601 -1.300 0.00 0.00 +0.047 C ATOM 38 C LIG 1 -4.781 -2.983 0.293 0.00 0.00 +0.118 A ATOM 39 N LIG 1 -4.207 -1.808 0.620 0.00 0.00 -0.235 NA ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 -2.483 3.614 -1.663 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -2.745 3.308 -3.029 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 -1.923 2.049 2.841 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.973 2.555 3.668 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10