REMARK Name = BDB045723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.540 1.064 -0.829 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.481 -0.207 -1.413 0.00 0.00 +0.306 C ATOM 3 N LIG 1 0.087 -1.182 -0.625 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.717 -0.848 0.086 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.907 -0.406 -2.549 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.175 -2.563 -0.900 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.050 -3.320 -0.109 0.00 0.00 +0.042 A ATOM 8 C LIG 1 1.187 -4.698 -0.315 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.441 -5.330 -1.313 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.440 -4.585 -2.095 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.575 -3.208 -1.886 0.00 0.00 +0.023 A BRANCH 8 12 ATOM 12 C LIG 1 2.083 -5.460 0.504 0.00 0.00 +0.099 C ATOM 13 N LIG 1 2.796 -6.081 1.177 0.00 0.00 -0.191 NA ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -0.214 1.384 0.573 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 1.179 2.009 0.759 0.00 0.00 +0.054 C BRANCH 15 19 ATOM 16 C LIG 1 4.316 -0.937 0.375 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.728 -0.691 1.618 0.00 0.00 +0.015 A ATOM 18 C LIG 1 2.733 0.280 1.749 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.304 1.011 0.634 0.00 0.00 -0.046 A ATOM 20 C LIG 1 2.892 0.758 -0.612 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.882 -0.219 -0.741 0.00 0.00 +0.015 A BRANCH 16 22 ATOM 22 S LIG 1 5.532 -2.224 0.199 0.00 0.00 -0.108 S BRANCH 22 24 ATOM 23 C LIG 1 8.250 -2.341 0.521 0.00 0.00 +0.034 C ATOM 24 C LIG 1 7.118 -1.303 0.483 0.00 0.00 +0.112 C ATOM 25 C LIG 1 7.382 -0.328 -0.671 0.00 0.00 +0.034 C BRANCH 24 26 ATOM 26 C LIG 1 7.083 -0.556 1.816 0.00 0.00 +0.321 C ATOM 27 O LIG 1 7.194 0.651 1.978 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 6.931 -1.351 2.897 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 6.941 -0.727 3.653 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 30 ATOM 30 C LIG 1 -1.055 2.164 -1.654 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -2.531 2.496 -1.396 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -3.486 1.364 -1.782 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -4.967 1.748 -1.665 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 -5.444 2.176 -0.262 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -5.196 1.093 0.800 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -5.749 1.494 2.166 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.226 1.864 2.094 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -7.478 2.947 1.052 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -6.938 2.544 -0.317 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14