REMARK Name = BDB014604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.831 1.460 1.468 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.895 0.592 1.314 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.781 -0.214 0.708 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.970 2.601 1.901 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.520 0.858 1.064 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -1.471 1.854 0.687 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -3.794 1.507 1.221 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.511 1.935 1.569 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -2.304 2.565 2.800 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -3.368 2.744 3.687 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.649 2.317 3.338 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.866 1.705 2.104 0.00 0.00 +0.032 A BRANCH 7 13 ATOM 13 S LIG 1 -4.095 0.699 -0.328 0.00 0.00 +0.064 S ATOM 14 O LIG 1 -4.594 1.703 -1.242 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -2.965 -0.144 -0.664 0.00 0.00 -0.153 OA BRANCH 13 17 ATOM 16 C LIG 1 -5.023 -1.565 0.827 0.00 0.00 +0.131 C ATOM 17 N LIG 1 -5.374 -0.375 0.031 0.00 0.00 -0.178 NA BRANCH 17 18 ATOM 18 C LIG 1 -6.297 -0.668 -1.099 0.00 0.00 +0.124 C BRANCH 18 19 ATOM 19 C LIG 1 -7.523 0.264 -1.039 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 N LIG 1 -8.342 0.059 0.164 0.00 0.00 -0.329 NA ATOM 21 H LIG 1 -8.749 -0.875 0.147 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -9.121 0.717 0.152 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 3.262 1.029 1.528 0.00 0.00 +0.136 C BRANCH 23 24 ATOM 24 C LIG 1 3.814 1.948 0.422 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 5.216 2.164 0.641 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 5.482 2.904 0.067 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 3.562 1.426 -1.020 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.809 -0.014 -1.252 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 5.237 -0.356 -1.082 0.00 0.00 +0.120 C ATOM 30 C LIG 1 5.569 -1.783 -1.472 0.00 0.00 -0.030 A ATOM 31 C LIG 1 4.722 -2.521 -2.317 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.062 -3.835 -2.666 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.248 -4.405 -2.200 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.100 -3.670 -1.379 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.418 -1.921 -2.782 0.00 0.00 +0.051 C ATOM 36 C LIG 1 6.765 -2.364 -1.020 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.379 -0.397 -2.610 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 13