REMARK Name = BDB035057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.709 1.049 2.237 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.141 0.274 2.738 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.041 1.220 0.901 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -2.082 0.504 0.254 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -2.053 0.983 -1.042 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -2.908 0.569 -2.058 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.855 -0.411 -1.716 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -3.900 -0.924 -0.402 0.00 0.00 +0.052 A ATOM 9 O LIG 1 -1.064 1.908 -1.158 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -3.029 -0.476 0.608 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -0.423 2.054 0.060 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 -3.014 -0.928 1.900 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 -4.128 -1.711 2.316 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -4.821 -0.925 -2.761 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 -6.195 -0.553 -2.450 0.00 0.00 -0.267 N ATOM 16 N LIG 1 -7.010 -1.433 -1.828 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -8.166 -0.771 -1.724 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -8.098 0.520 -2.278 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -6.810 0.632 -2.746 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 0.690 1.626 2.943 0.00 0.00 +0.081 S ATOM 21 O LIG 1 0.795 0.960 4.229 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 0.636 3.071 2.876 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 2.014 -0.376 1.611 0.00 0.00 +0.151 A ATOM 24 C LIG 1 2.001 0.989 1.934 0.00 0.00 +0.191 A ATOM 25 C LIG 1 3.028 1.811 1.463 0.00 0.00 +0.151 A ATOM 26 C LIG 1 4.045 1.277 0.660 0.00 0.00 +0.064 A ATOM 27 C LIG 1 4.022 -0.070 0.298 0.00 0.00 +0.032 A ATOM 28 C LIG 1 3.004 -0.897 0.770 0.00 0.00 +0.064 A BRANCH 23 30 ATOM 29 C LIG 1 1.532 -2.125 3.040 0.00 0.00 +0.277 C ATOM 30 O LIG 1 1.026 -1.217 2.057 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 3.149 3.115 1.859 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 2.822 4.013 0.796 0.00 0.00 +0.277 C ENDBRANCH 25 31 BRANCH 27 33 ATOM 33 C LIG 1 5.050 -0.604 -0.540 0.00 0.00 -0.066 C ATOM 34 C LIG 1 5.915 -1.051 -1.244 0.00 0.00 -0.094 C BRANCH 34 35 ATOM 35 C LIG 1 6.947 -1.584 -2.082 0.00 0.00 +0.064 C ATOM 36 C LIG 1 8.308 -1.830 -1.485 0.00 0.00 +0.017 C ATOM 37 C LIG 1 8.109 -0.698 -2.451 0.00 0.00 +0.017 C ENDBRANCH 34 35 ENDBRANCH 27 33 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 10