REMARK Name = BDB041490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 1.302 -1.289 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -0.216 2.354 -0.418 0.00 0.00 -0.180 N ATOM 3 H LIG 1 -0.428 2.341 0.570 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.235 1.297 -2.477 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.700 -1.313 1.211 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -2.617 -2.028 0.419 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.830 -1.639 -0.915 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.136 -0.560 -1.460 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.232 0.154 -0.672 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.009 -0.227 0.661 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -0.626 -1.072 3.335 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.549 -1.759 2.498 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -3.405 -3.193 0.975 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -4.739 -2.780 1.388 0.00 0.00 -0.265 N ATOM 15 N LIG 1 -5.789 -2.947 0.549 0.00 0.00 -0.177 NA ATOM 16 C LIG 1 -6.827 -2.492 1.259 0.00 0.00 +0.157 A ATOM 17 C LIG 1 -6.441 -2.045 2.535 0.00 0.00 +0.063 A ATOM 18 C LIG 1 -5.090 -2.247 2.600 0.00 0.00 +0.131 A BRANCH 17 19 ATOM 19 N LIG 1 -7.203 -1.528 3.510 0.00 0.00 -0.356 N ATOM 20 H LIG 1 -8.156 -1.228 3.329 0.00 0.00 +0.142 HD ATOM 21 H LIG 1 -6.783 -1.070 4.313 0.00 0.00 +0.142 HD ENDBRANCH 17 19 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 S LIG 1 0.818 3.607 -0.824 0.00 0.00 +0.096 S ATOM 23 O LIG 1 0.246 4.289 -1.966 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 1.057 4.309 0.423 0.00 0.00 -0.148 OA BRANCH 22 25 ATOM 25 C LIG 1 2.328 2.769 -1.270 0.00 0.00 +0.239 A ATOM 26 C LIG 1 3.183 3.273 -2.230 0.00 0.00 +0.165 A ATOM 27 C LIG 1 4.320 2.526 -2.509 0.00 0.00 +0.051 A ATOM 28 C LIG 1 4.534 1.308 -1.854 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.616 0.857 -0.902 0.00 0.00 +0.049 A ATOM 30 N LIG 1 2.507 1.581 -0.608 0.00 0.00 -0.228 NA BRANCH 29 31 ATOM 31 C LIG 1 3.765 -0.483 -0.172 0.00 0.00 +0.005 C ATOM 32 C LIG 1 2.782 -1.487 -0.799 0.00 0.00 +0.017 C ATOM 33 C LIG 1 3.415 -0.302 1.321 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.186 -1.079 -0.242 0.00 0.00 +0.017 C ENDBRANCH 29 31 BRANCH 26 35 ATOM 35 O LIG 1 3.001 4.484 -2.822 0.00 0.00 -0.492 OA ATOM 36 C LIG 1 2.580 4.331 -4.180 0.00 0.00 +0.277 C ENDBRANCH 26 35 ENDBRANCH 22 25 ENDBRANCH 2 22 TORSDOF 9