REMARK Name = BDB036611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.808 4.100 2.021 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -1.407 3.884 3.326 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.794 5.424 1.435 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.518 2.911 0.922 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -1.301 1.549 1.158 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -1.788 0.590 0.263 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -2.585 0.959 -0.834 0.00 0.00 -0.020 A ATOM 8 C LIG 1 -2.835 2.324 -1.030 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -2.292 3.295 -0.173 0.00 0.00 +0.151 A BRANCH 7 10 ATOM 10 C LIG 1 -3.113 -0.120 -1.769 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -3.672 -1.302 -1.102 0.00 0.00 -0.260 N ATOM 12 C LIG 1 -4.641 -1.144 -0.115 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -5.054 -0.064 0.281 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -3.658 -2.514 -1.923 0.00 0.00 +0.112 C ATOM 15 C LIG 1 -3.861 -2.188 -3.413 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -4.689 -0.916 -3.614 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -4.088 0.302 -2.885 0.00 0.00 +0.027 C BRANCH 12 18 ATOM 18 O LIG 1 -5.053 -2.340 0.380 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.027 -2.411 1.453 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -7.375 -1.822 1.025 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -5.493 -1.758 2.733 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -6.210 -3.914 1.710 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 7 10 BRANCH 5 23 ATOM 23 O LIG 1 -0.571 1.126 2.242 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -1.418 0.458 3.185 0.00 0.00 +0.277 C ENDBRANCH 5 23 BRANCH 9 25 ATOM 25 O LIG 1 -2.647 4.599 -0.381 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -1.952 5.154 -1.500 0.00 0.00 +0.277 C ENDBRANCH 9 25 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 0.792 3.622 2.183 0.00 0.00 -0.196 N ATOM 28 H LIG 1 0.956 3.127 3.054 0.00 0.00 +0.175 HD BRANCH 27 34 ATOM 29 C LIG 1 4.923 1.594 1.878 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.391 1.641 0.544 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.612 2.239 -0.467 0.00 0.00 +0.057 A ATOM 32 C LIG 1 3.393 2.782 -0.079 0.00 0.00 +0.170 A ATOM 33 C LIG 1 2.908 2.765 1.213 0.00 0.00 +0.068 A ATOM 34 C LIG 1 1.652 3.421 1.112 0.00 0.00 +0.188 A ATOM 35 N LIG 1 1.403 3.804 -0.143 0.00 0.00 -0.061 NA ATOM 36 O LIG 1 2.497 3.402 -0.889 0.00 0.00 -0.353 OA ATOM 37 C LIG 1 3.681 2.157 2.221 0.00 0.00 +0.061 A BRANCH 29 39 ATOM 38 C LIG 1 5.421 1.057 4.154 0.00 0.00 +0.277 C ATOM 39 O LIG 1 5.743 0.948 2.771 0.00 0.00 -0.495 OA ENDBRANCH 29 39 BRANCH 30 40 ATOM 40 C LIG 1 6.722 1.023 0.155 0.00 0.00 +0.093 C BRANCH 40 41 ATOM 41 C LIG 1 6.609 -0.423 -0.174 0.00 0.00 +0.041 A ATOM 42 N LIG 1 6.310 -1.360 0.780 0.00 0.00 -0.281 N ATOM 43 H LIG 1 6.119 -1.199 1.765 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 6.254 -2.615 0.305 0.00 0.00 -0.178 NA ATOM 45 C LIG 1 6.538 -2.467 -0.989 0.00 0.00 +0.066 A ATOM 46 C LIG 1 6.762 -1.127 -1.349 0.00 0.00 +0.048 A BRANCH 45 47 ATOM 47 C LIG 1 6.590 -3.656 -1.983 0.00 0.00 +0.040 C ATOM 48 C LIG 1 7.368 -4.893 -1.610 0.00 0.00 +0.010 C ATOM 49 C LIG 1 7.886 -3.979 -2.682 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 12