REMARK Name = BDB036631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.418 3.365 0.802 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.503 3.892 -0.061 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.511 2.336 0.885 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.550 2.121 -0.059 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.198 0.996 0.412 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.299 0.402 -0.198 0.00 0.00 +0.076 A ATOM 7 C LIG 1 3.777 1.003 -1.370 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.126 2.157 -1.889 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.588 0.570 1.548 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.014 2.723 -1.244 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.533 1.413 1.850 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 3.673 2.642 -3.061 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 3.150 3.865 -3.564 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 4.912 0.514 -2.072 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.969 0.977 -2.983 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.951 -0.227 -1.620 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.893 -0.691 -2.505 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.907 -0.567 -3.509 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.887 -1.396 -1.939 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.566 -1.380 -0.646 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.383 -0.661 -0.386 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.420 -2.058 0.457 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.170 -3.328 0.151 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.952 -3.374 1.026 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.805 3.450 1.740 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.376 3.597 3.115 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.629 4.472 1.120 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.857 -0.590 0.994 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -3.714 -0.099 2.299 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -3.085 1.130 2.543 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.619 1.903 1.478 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.806 1.445 0.166 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.385 0.193 -0.069 0.00 0.00 +0.053 A BRANCH 28 35 ATOM 34 N LIG 1 -5.420 -1.945 -0.399 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -4.498 -1.942 0.757 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -3.450 -3.019 0.431 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -3.916 -3.643 -0.875 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -5.394 -3.310 -0.928 0.00 0.00 +0.085 C BRANCH 34 40 ATOM 39 C LIG 1 -7.659 -1.314 -1.261 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -6.764 -1.483 -0.039 0.00 0.00 +0.081 C ENDBRANCH 34 40 ENDBRANCH 28 35 BRANCH 30 41 ATOM 41 O LIG 1 -3.059 1.585 3.832 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.070 0.901 4.603 0.00 0.00 +0.277 C ENDBRANCH 30 41 BRANCH 32 43 ATOM 43 O LIG 1 -2.376 2.189 -0.905 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.485 2.648 -1.683 0.00 0.00 +0.277 C ENDBRANCH 32 43 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11