REMARK Name = BDB036661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.776 -0.024 0.921 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.465 0.329 1.586 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.599 -0.916 -0.715 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.510 -0.879 0.373 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.038 -0.601 1.664 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.670 -0.375 1.805 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.749 -0.409 0.773 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.515 -0.122 1.421 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.684 0.062 2.736 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.037 -0.088 2.971 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.224 -0.688 -0.523 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.309 -1.241 -3.067 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.176 -1.180 -1.940 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.874 -1.169 0.106 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.085 -0.994 -0.878 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.863 -1.563 0.938 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.658 -2.255 2.103 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.776 -2.570 2.486 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.790 -2.560 2.765 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 8.744 -2.098 1.956 0.00 0.00 +0.068 A ATOM 21 C LIG 1 8.230 -1.482 0.800 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 10.255 -2.222 2.277 0.00 0.00 +0.040 C ATOM 23 C LIG 1 10.807 -3.555 2.712 0.00 0.00 +0.010 C ATOM 24 C LIG 1 11.145 -3.015 1.354 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 -1.146 0.178 -0.691 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.413 1.325 -1.184 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.990 -1.133 -1.292 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.867 0.606 -0.739 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.611 0.302 -1.885 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.972 0.626 -1.955 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -5.623 1.216 -0.864 0.00 0.00 -0.006 A ATOM 32 C LIG 1 -4.873 1.514 0.280 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -3.498 1.246 0.334 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -7.062 1.546 -0.923 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -7.569 2.927 -0.560 0.00 0.00 +0.259 A ATOM 36 O LIG 1 -6.781 3.806 -0.211 0.00 0.00 -0.267 OA ATOM 37 N LIG 1 -8.951 3.119 -0.646 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -9.509 4.423 -0.321 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -9.818 2.113 -1.029 0.00 0.00 +0.089 A ATOM 40 C LIG 1 -9.369 0.894 -1.339 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -7.959 0.608 -1.279 0.00 0.00 +0.015 A ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.998 -0.204 -3.001 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.457 -1.522 -3.309 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -2.785 1.562 1.462 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.907 2.942 1.826 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10