REMARK Name = BDB045727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.210 3.357 -0.767 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -0.719 3.021 -0.958 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 1.215 2.780 -1.514 0.00 0.00 +0.306 C ATOM 4 N LIG 1 0.900 1.520 -2.034 0.00 0.00 -0.285 N ATOM 5 O LIG 1 2.304 3.308 -1.723 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 0.360 8.129 2.450 0.00 0.00 +0.046 C ATOM 7 C LIG 1 0.298 6.880 1.617 0.00 0.00 -0.020 A ATOM 8 C LIG 1 -0.897 6.211 1.304 0.00 0.00 +0.131 A ATOM 9 C LIG 1 -0.909 5.053 0.507 0.00 0.00 +0.056 A ATOM 10 C LIG 1 0.288 4.529 0.015 0.00 0.00 +0.037 A ATOM 11 C LIG 1 1.486 5.165 0.348 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.491 6.324 1.136 0.00 0.00 +0.007 A BRANCH 8 13 ATOM 13 N LIG 1 -2.186 6.691 1.794 0.00 0.00 +0.057 N ATOM 14 O LIG 1 -3.122 6.720 0.983 0.00 0.00 -0.126 OA ATOM 15 O LIG 1 -2.268 7.005 2.989 0.00 0.00 -0.126 OA ENDBRANCH 8 13 ENDBRANCH 1 10 BRANCH 4 16 ATOM 16 C LIG 1 -0.260 0.706 -1.638 0.00 0.00 +0.114 C BRANCH 16 17 ATOM 17 C LIG 1 -0.178 0.200 -0.192 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 -1.368 -0.657 0.163 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -2.490 -0.097 0.783 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.599 -0.891 1.086 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -3.608 -2.251 0.764 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -2.482 -2.816 0.162 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -1.372 -2.023 -0.143 0.00 0.00 +0.005 A BRANCH 21 24 ATOM 24 S LIG 1 -5.048 -3.222 1.172 0.00 0.00 -0.108 S BRANCH 24 25 ATOM 25 C LIG 1 -5.775 -3.578 -0.508 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -7.181 -4.146 -0.274 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -5.875 -2.308 -1.360 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 28 C LIG 1 -4.953 -4.659 -1.222 0.00 0.00 +0.321 C ATOM 29 O LIG 1 -4.797 -4.721 -2.433 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.437 -5.604 -0.395 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 -4.612 -5.390 0.546 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 4 32 ATOM 32 C LIG 1 1.866 0.897 -2.946 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 C LIG 1 2.699 -0.226 -2.318 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 3.615 0.262 -1.194 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 4.630 -0.782 -0.708 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 C LIG 1 4.107 -1.776 0.350 0.00 0.00 -0.011 C ATOM 37 C LIG 1 3.093 -2.786 -0.218 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.050 -4.121 0.532 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.416 -3.959 1.998 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.831 -3.407 2.166 0.00 0.00 +0.000 C ATOM 41 C LIG 1 5.283 -2.518 1.004 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 14