REMARK Name = BDB036497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -1.295 0.025 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.843 -0.038 0.290 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.338 0.768 1.321 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.236 0.283 2.023 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.405 -0.915 1.766 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.474 -0.927 2.703 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.430 0.139 3.509 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.371 0.907 3.065 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.120 -1.737 0.752 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.481 -3.399 -1.078 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.823 -2.020 -0.992 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.922 0.366 -0.543 0.00 0.00 -0.296 N ATOM 13 H LIG 1 3.442 -0.462 -0.861 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.512 1.577 -0.686 0.00 0.00 +0.131 A ATOM 15 C LIG 1 4.798 1.915 -1.081 0.00 0.00 +0.098 A ATOM 16 C LIG 1 4.809 3.343 -1.030 0.00 0.00 +0.074 A ATOM 17 C LIG 1 5.938 4.284 -1.246 0.00 0.00 +0.068 C ATOM 18 N LIG 1 3.603 3.845 -0.733 0.00 0.00 -0.177 NA ATOM 19 N LIG 1 2.838 2.757 -0.562 0.00 0.00 -0.263 N ATOM 20 H LIG 1 1.851 2.884 -0.374 0.00 0.00 +0.190 HD BRANCH 15 21 ATOM 21 C LIG 1 5.835 0.954 -1.410 0.00 0.00 +0.247 C ATOM 22 O LIG 1 5.764 -0.242 -1.140 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 6.908 1.422 -2.114 0.00 0.00 -0.325 N ATOM 24 H LIG 1 6.840 2.270 -2.655 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 7.530 0.704 -2.465 0.00 0.00 +0.145 HD ENDBRANCH 15 21 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 26 ATOM 26 N LIG 1 -2.492 -1.857 2.898 0.00 0.00 -0.196 N ATOM 27 H LIG 1 -3.122 -1.605 3.659 0.00 0.00 +0.175 HD BRANCH 26 28 ATOM 28 S LIG 1 -3.376 -2.516 1.623 0.00 0.00 +0.081 S ATOM 29 O LIG 1 -2.518 -3.468 0.951 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 -4.635 -2.969 2.186 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.740 -1.113 0.589 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -4.485 -0.062 1.155 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -4.765 1.085 0.411 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.344 1.170 -0.910 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.634 0.115 -1.487 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -3.321 -1.037 -0.749 0.00 0.00 +0.150 A BRANCH 32 37 ATOM 37 O LIG 1 -4.859 -0.110 2.474 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -6.282 -0.125 2.619 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 36 39 ATOM 39 O LIG 1 -2.633 -2.091 -1.274 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -2.117 -1.981 -2.594 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 9