REMARK Name = BDB036612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.427 3.188 0.155 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -0.139 4.005 1.315 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.916 3.800 -1.067 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.544 1.875 0.552 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -2.310 1.892 1.718 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.183 0.831 2.007 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -3.287 -0.277 1.156 0.00 0.00 -0.020 A ATOM 8 C LIG 1 -2.499 -0.287 -0.008 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -1.671 0.795 -0.329 0.00 0.00 +0.151 A BRANCH 7 10 ATOM 10 C LIG 1 -4.195 -1.462 1.452 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -4.988 -1.952 0.314 0.00 0.00 -0.260 N ATOM 12 C LIG 1 -5.835 -1.136 -0.433 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -6.622 -1.565 -1.268 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -5.355 -3.362 0.419 0.00 0.00 +0.112 C ATOM 15 C LIG 1 -5.667 -3.751 1.876 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -6.133 -2.552 2.710 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -5.136 -1.374 2.670 0.00 0.00 +0.027 C BRANCH 12 18 ATOM 18 O LIG 1 -5.704 0.177 -0.122 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.499 1.198 -0.772 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -7.989 1.018 -0.460 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -6.226 1.245 -2.280 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -6.021 2.519 -0.147 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 7 10 BRANCH 5 23 ATOM 23 O LIG 1 -2.344 2.980 2.547 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -1.632 2.728 3.760 0.00 0.00 +0.277 C ENDBRANCH 5 23 BRANCH 9 25 ATOM 25 O LIG 1 -0.955 0.749 -1.500 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -1.823 0.908 -2.627 0.00 0.00 +0.277 C ENDBRANCH 9 25 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.002 2.420 -0.269 0.00 0.00 -0.196 N ATOM 28 H LIG 1 1.149 2.400 -1.273 0.00 0.00 +0.175 HD BRANCH 27 34 ATOM 29 C LIG 1 4.438 -0.540 -1.119 0.00 0.00 +0.125 A ATOM 30 C LIG 1 4.705 -1.321 0.028 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.985 -1.105 1.222 0.00 0.00 +0.057 A ATOM 32 C LIG 1 3.008 -0.116 1.194 0.00 0.00 +0.170 A ATOM 33 C LIG 1 2.709 0.655 0.088 0.00 0.00 +0.068 A ATOM 34 C LIG 1 1.650 1.490 0.533 0.00 0.00 +0.188 A ATOM 35 N LIG 1 1.346 1.249 1.812 0.00 0.00 -0.061 NA ATOM 36 O LIG 1 2.200 0.241 2.224 0.00 0.00 -0.353 OA ATOM 37 C LIG 1 3.436 0.446 -1.100 0.00 0.00 +0.061 A BRANCH 29 39 ATOM 38 C LIG 1 5.251 0.153 -3.249 0.00 0.00 +0.277 C ATOM 39 O LIG 1 5.184 -0.838 -2.231 0.00 0.00 -0.495 OA ENDBRANCH 29 39 BRANCH 30 40 ATOM 40 C LIG 1 5.780 -2.392 0.013 0.00 0.00 +0.093 C BRANCH 40 41 ATOM 41 C LIG 1 7.158 -1.845 0.167 0.00 0.00 +0.041 A ATOM 42 N LIG 1 7.620 -1.311 1.341 0.00 0.00 -0.281 N ATOM 43 H LIG 1 7.121 -1.192 2.217 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 8.901 -0.911 1.285 0.00 0.00 -0.178 NA ATOM 45 C LIG 1 9.252 -1.169 0.024 0.00 0.00 +0.066 A ATOM 46 C LIG 1 8.210 -1.752 -0.721 0.00 0.00 +0.048 A BRANCH 45 47 ATOM 47 C LIG 1 10.664 -0.878 -0.550 0.00 0.00 +0.040 C ATOM 48 C LIG 1 11.464 0.288 -0.020 0.00 0.00 +0.010 C ATOM 49 C LIG 1 10.864 0.357 -1.397 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 12