REMARK Name = BDB008158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 0.735 0.857 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.586 -0.797 1.401 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.973 0.056 0.505 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.112 -0.151 -0.477 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.232 -0.905 2.575 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.717 -1.654 0.797 0.00 0.00 +0.156 C ATOM 7 C LIG 1 3.119 -2.846 0.062 0.00 0.00 +0.038 C BRANCH 6 10 ATOM 8 C LIG 1 6.332 -1.788 3.522 0.00 0.00 +0.109 C ATOM 9 C LIG 1 5.683 -1.354 2.235 0.00 0.00 +0.211 C ATOM 10 N LIG 1 4.581 -2.102 1.883 0.00 0.00 -0.304 N ATOM 11 H LIG 1 4.098 -2.558 2.650 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 6.109 -0.414 1.573 0.00 0.00 -0.276 OA ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 -0.466 -0.108 0.357 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -1.696 0.275 0.844 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.783 1.162 1.326 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -0.341 -1.022 -0.460 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.933 -0.341 0.358 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -3.260 0.340 -0.985 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -3.843 1.415 -1.079 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -2.739 -0.284 -2.085 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -2.797 0.203 -2.975 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -1.982 -0.952 -1.969 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -4.052 -0.138 1.382 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 -5.333 -0.876 0.994 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 -6.397 -0.714 2.046 0.00 0.00 +0.305 C ATOM 26 O LIG 1 -6.309 -0.108 3.099 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -7.536 -1.347 1.707 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -8.145 -1.163 2.454 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 0.712 2.191 0.357 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 1.092 2.450 -1.110 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 0.157 1.791 -2.118 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 0.407 2.293 -3.458 0.00 0.00 -0.356 N ATOM 33 H LIG 1 0.406 3.308 -3.489 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.244 1.792 -4.534 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -0.773 0.634 -4.673 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -0.586 0.077 -3.840 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -0.296 2.678 -5.546 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -0.687 2.221 -6.365 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 0.612 3.063 -5.772 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16