REMARK Name = BDB045065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.960 0.927 -1.133 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.679 0.426 -1.150 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.207 -0.735 -0.655 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.832 -1.390 -0.186 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -0.882 -1.130 -0.811 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.534 -2.500 -0.278 0.00 0.00 +0.051 C ATOM 7 C LIG 1 0.714 -3.080 -0.929 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.849 -2.074 -0.901 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.440 -0.778 -1.565 0.00 0.00 +0.162 C ATOM 10 O LIG 1 2.273 -0.085 -2.149 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 0.021 -0.328 -1.429 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -0.335 1.063 -1.981 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.817 1.332 -1.812 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -2.607 2.388 -2.220 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.889 2.140 -1.795 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.686 2.749 -1.940 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.475 2.192 -1.363 0.00 0.00 +0.003 A ATOM 18 S LIG 1 1.044 3.489 -2.335 0.00 0.00 -0.100 S ATOM 19 C LIG 1 1.937 4.157 -1.037 0.00 0.00 +0.060 A ATOM 20 C LIG 1 1.813 3.401 0.104 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.891 2.330 -0.051 0.00 0.00 +0.027 A BRANCH 20 22 ATOM 22 S LIG 1 2.730 3.684 1.576 0.00 0.00 -0.051 S BRANCH 22 23 ATOM 23 C LIG 1 3.529 2.146 1.686 0.00 0.00 +0.172 A ATOM 24 N LIG 1 3.997 1.482 0.585 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.902 1.782 -0.375 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.556 0.304 1.011 0.00 0.00 +0.067 A ATOM 27 C LIG 1 4.409 0.339 2.394 0.00 0.00 +0.090 A ATOM 28 C LIG 1 4.887 -0.737 3.157 0.00 0.00 +0.030 A ATOM 29 C LIG 1 5.494 -1.813 2.495 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.624 -1.818 1.104 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.155 -0.754 0.325 0.00 0.00 +0.028 A ATOM 32 N LIG 1 3.776 1.490 2.796 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -5.198 0.428 -0.596 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -6.269 1.018 -0.671 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.010 -0.783 0.003 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -6.372 -0.877 2.001 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.180 -1.377 0.582 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6