REMARK Name = BDB035245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.315 -1.240 2.682 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -6.304 -1.176 1.560 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -6.530 -0.422 0.431 0.00 0.00 -0.284 N ATOM 4 C LIG 1 -5.523 -0.289 -0.542 0.00 0.00 +0.264 A ATOM 5 O LIG 1 -5.664 0.446 -1.516 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -4.278 -1.080 -0.367 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.227 -1.873 0.782 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -3.118 -2.691 1.024 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.059 -2.735 0.128 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -2.101 -1.945 -1.016 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -3.195 -1.098 -1.274 0.00 0.00 +0.022 A ATOM 12 N LIG 1 -5.239 -1.885 1.741 0.00 0.00 -0.234 NA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -7.763 0.354 0.170 0.00 0.00 +0.178 C ATOM 14 C LIG 1 -7.883 1.585 1.071 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -6.962 2.038 1.745 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 -9.120 2.192 1.075 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -9.208 2.999 1.679 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -10.302 1.681 0.597 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.373 2.223 0.851 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -10.206 0.450 -0.278 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -9.061 -0.455 0.161 0.00 0.00 +0.044 C ENDBRANCH 3 13 BRANCH 11 22 ATOM 22 S LIG 1 -3.052 -0.151 -2.791 0.00 0.00 -0.124 S BRANCH 22 23 ATOM 23 C LIG 1 -2.689 1.507 -2.104 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 -1.327 1.627 -1.415 0.00 0.00 +0.026 C BRANCH 24 25 ATOM 25 C LIG 1 -0.140 1.357 -2.351 0.00 0.00 +0.085 C BRANCH 25 26 ATOM 26 N LIG 1 1.159 1.632 -1.714 0.00 0.00 -0.300 NA ATOM 27 C LIG 1 2.269 1.527 -2.687 0.00 0.00 +0.100 C ATOM 28 C LIG 1 3.095 0.226 -2.571 0.00 0.00 +0.100 C ATOM 29 N LIG 1 3.731 0.022 -1.248 0.00 0.00 -0.299 NA ATOM 30 C LIG 1 2.899 0.626 -0.185 0.00 0.00 +0.100 C ATOM 31 C LIG 1 1.401 0.751 -0.550 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 5.120 0.520 -1.245 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 6.069 0.046 -0.101 0.00 0.00 -0.016 C ATOM 34 C LIG 1 7.527 0.416 -0.513 0.00 0.00 +0.011 C ATOM 35 C LIG 1 8.542 -0.048 0.543 0.00 0.00 -0.010 C ATOM 36 C LIG 1 8.436 -1.571 0.710 0.00 0.00 +0.007 C ATOM 37 C LIG 1 7.015 -1.952 1.156 0.00 0.00 -0.010 C ATOM 38 C LIG 1 6.702 -1.258 2.491 0.00 0.00 +0.007 C ATOM 39 C LIG 1 6.804 0.268 2.328 0.00 0.00 -0.010 C ATOM 40 C LIG 1 8.225 0.638 1.879 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.004 -1.491 0.091 0.00 0.00 +0.011 C ATOM 42 C LIG 1 5.791 0.729 1.263 0.00 0.00 +0.011 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 11 22 TORSDOF 8