REMARK Name = BDB051572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.015 -0.057 -0.336 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.641 0.650 -0.952 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.083 -0.603 0.509 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.196 -0.699 -0.039 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.235 -1.251 0.841 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -2.658 -0.810 0.421 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -2.864 -1.177 -1.062 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -1.780 -0.539 -1.929 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.390 -0.951 -1.468 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.361 -0.953 1.653 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.392 0.201 0.110 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.432 1.397 1.097 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 2.969 3.737 1.439 0.00 0.00 +0.101 C ATOM 14 N LIG 1 2.816 2.610 0.525 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 1.819 2.422 0.413 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.276 0.367 -1.145 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.807 0.454 -0.962 0.00 0.00 -0.009 C ATOM 18 C LIG 1 6.309 1.901 -0.780 0.00 0.00 +0.003 C ATOM 19 C LIG 1 7.621 1.999 0.000 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.536 0.818 -0.290 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.897 -0.514 0.105 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.366 -0.487 0.110 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.792 -1.310 1.385 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.153 -2.792 1.196 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -3.308 -3.797 1.716 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -3.599 -5.153 1.553 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.538 -6.341 2.203 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -4.742 -5.549 0.872 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -5.598 -4.581 0.357 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.308 -3.221 0.520 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -3.268 -1.202 2.733 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.854 -1.712 3.320 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -5.022 -0.340 1.466 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 -5.725 0.169 0.203 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 -5.189 1.510 -0.303 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 N LIG 1 -5.952 1.889 -1.500 0.00 0.00 -0.180 NA ATOM 37 H LIG 1 -6.927 2.138 -1.351 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 S LIG 1 -5.219 2.854 -2.631 0.00 0.00 +0.092 S ATOM 39 O LIG 1 -3.910 2.355 -2.953 0.00 0.00 -0.142 OA ATOM 40 O LIG 1 -6.209 3.197 -3.617 0.00 0.00 -0.142 OA BRANCH 38 41 ATOM 41 N LIG 1 -5.019 4.219 -1.702 0.00 0.00 -0.193 NA ATOM 42 H LIG 1 -5.855 4.799 -1.779 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -4.203 4.728 -2.048 0.00 0.00 +0.145 HD ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 14