REMARK Name = BDB012075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.243 0.719 -2.023 0.00 0.00 +0.136 A ATOM 2 C LIG 1 1.790 -0.400 -2.750 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.441 -0.826 -2.597 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.044 -1.969 -3.343 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.919 -2.654 -4.191 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.226 -2.219 -4.330 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.423 -0.085 -1.721 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.071 1.036 -1.041 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.655 -1.104 -3.617 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.391 1.445 -1.197 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -1.764 -0.516 -1.532 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.045 -1.343 -2.027 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -2.796 0.144 -0.878 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -3.905 -0.682 -0.791 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -3.765 -1.662 -0.993 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -2.743 1.290 -0.453 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.168 -0.398 -0.220 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.090 -1.453 -0.147 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -7.311 -1.302 0.522 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -7.672 -0.038 0.986 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.801 1.067 0.875 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -5.542 0.854 0.278 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -7.232 2.441 1.428 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -6.211 3.572 1.167 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -7.424 2.338 2.957 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.563 2.877 0.775 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -5.767 -2.679 -0.695 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.201 -2.724 -2.059 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -8.202 -2.429 0.583 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -7.772 -3.287 0.223 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.000 -2.803 2.021 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -8.493 -2.007 3.115 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.019 -4.249 2.085 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.655 -2.273 1.639 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 3.540 1.165 -2.157 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 6.693 1.114 -0.361 0.00 0.00 +0.126 A ATOM 37 N LIG 1 6.486 0.203 0.612 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 5.274 -0.389 0.686 0.00 0.00 +0.116 A ATOM 39 C LIG 1 4.233 -0.130 -0.182 0.00 0.00 +0.066 A ATOM 40 C LIG 1 4.451 0.802 -1.187 0.00 0.00 +0.133 A ATOM 41 C LIG 1 5.694 1.427 -1.278 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 7.941 1.766 -0.507 0.00 0.00 -0.299 N ATOM 43 H LIG 1 7.789 2.762 -0.623 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 10.755 -0.055 1.195 0.00 0.00 +0.136 A ATOM 45 C LIG 1 11.710 0.974 1.277 0.00 0.00 +0.100 A ATOM 46 C LIG 1 11.387 2.245 0.775 0.00 0.00 +0.020 A ATOM 47 C LIG 1 10.137 2.494 0.206 0.00 0.00 +0.024 A ATOM 48 C LIG 1 9.166 1.490 0.139 0.00 0.00 +0.036 A ATOM 49 C LIG 1 9.507 0.213 0.609 0.00 0.00 +0.069 A BRANCH 44 51 ATOM 50 C LIG 1 10.097 -2.289 1.747 0.00 0.00 +0.277 C ATOM 51 O LIG 1 11.113 -1.289 1.684 0.00 0.00 -0.494 OA ENDBRANCH 44 51 BRANCH 45 52 ATOM 52 C LIG 1 13.081 0.824 1.859 0.00 0.00 +0.340 C ATOM 53 O LIG 1 13.867 1.758 1.927 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 O LIG 1 13.406 -0.408 2.302 0.00 0.00 -0.477 OA ATOM 55 H LIG 1 12.677 -1.053 2.186 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 45 52 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 13