REMARK Name = BDB049618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 1.185 -3.345 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.164 0.948 -1.981 0.00 0.00 +0.025 A ATOM 3 C LIG 1 1.084 1.128 -1.363 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.184 1.560 -2.098 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.015 1.812 -3.462 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.767 1.628 -4.072 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.469 1.767 -1.557 0.00 0.00 -0.285 N ATOM 8 H LIG 1 4.173 2.092 -2.207 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.877 1.571 -0.246 0.00 0.00 +0.217 C ATOM 10 O LIG 1 3.179 1.190 0.686 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 5.348 1.924 -0.067 0.00 0.00 +0.096 C BRANCH 11 12 ATOM 12 C LIG 1 5.911 1.542 1.303 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 6.159 0.035 1.426 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 6.599 -0.400 2.828 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 7.875 0.258 3.370 0.00 0.00 +0.009 C BRANCH 15 16 ATOM 16 C LIG 1 9.116 0.084 2.496 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 9.626 -1.341 2.435 0.00 0.00 +0.235 C ATOM 18 N LIG 1 10.608 -1.525 1.484 0.00 0.00 -0.197 N ATOM 19 H LIG 1 11.208 -0.760 1.195 0.00 0.00 +0.182 HD ATOM 20 O LIG 1 9.242 -2.258 3.156 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 O LIG 1 11.214 -2.806 1.504 0.00 0.00 -0.295 OA ATOM 22 H LIG 1 10.700 -3.272 2.201 0.00 0.00 +0.241 HD ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 N LIG 1 -1.566 1.040 -4.010 0.00 0.00 -0.284 N ATOM 24 H LIG 1 -1.560 1.141 -5.014 0.00 0.00 +0.155 HD BRANCH 23 31 ATOM 25 C LIG 1 -6.354 -0.391 -1.038 0.00 0.00 +0.107 A ATOM 26 N LIG 1 -5.016 -0.062 -0.866 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -4.444 0.177 -2.100 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.418 0.031 -3.068 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -5.017 0.255 -4.377 0.00 0.00 +0.126 A ATOM 30 N LIG 1 -3.731 0.584 -4.635 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -2.856 0.693 -3.612 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -3.161 0.501 -2.322 0.00 0.00 -0.196 NA ATOM 33 C LIG 1 -6.613 -0.318 -2.403 0.00 0.00 +0.044 A BRANCH 25 36 ATOM 34 C LIG 1 -7.735 -2.966 -0.975 0.00 0.00 +0.132 C ATOM 35 N LIG 1 -8.082 -1.837 -0.123 0.00 0.00 -0.302 N ATOM 36 C LIG 1 -7.311 -0.682 0.014 0.00 0.00 +0.263 C ATOM 37 O LIG 1 -7.453 0.070 0.975 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -9.165 -2.059 0.819 0.00 0.00 +0.132 C ENDBRANCH 25 36 BRANCH 26 39 ATOM 39 C LIG 1 -4.262 0.016 0.374 0.00 0.00 +0.089 C ATOM 40 C LIG 1 -4.321 -1.214 1.289 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.938 -0.649 2.648 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.660 0.690 2.691 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -4.590 1.228 1.262 0.00 0.00 +0.025 C ENDBRANCH 26 39 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 13