REMARK Name = BDB060875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 1.660 -1.456 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.018 0.946 -0.414 0.00 0.00 +0.239 C ATOM 3 N LIG 1 -2.057 1.636 0.159 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.945 0.990 1.122 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -3.547 2.156 1.908 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.581 3.282 0.878 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.298 3.068 0.089 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.797 -0.238 -0.125 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -4.053 0.172 0.417 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.829 -0.575 1.292 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -4.333 -0.887 2.121 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -4.273 0.221 -0.791 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.829 -1.535 0.816 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 -5.065 -2.794 0.337 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -4.013 -3.160 0.863 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -5.639 -3.576 -0.620 0.00 0.00 -0.328 N ATOM 17 H LIG 1 -6.260 -3.177 -1.311 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -5.055 -4.338 -0.943 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 -6.866 -0.967 -0.168 0.00 0.00 +0.043 C BRANCH 19 20 ATOM 20 C LIG 1 -7.507 0.352 0.273 0.00 0.00 +0.123 C BRANCH 20 21 ATOM 21 C LIG 1 -8.313 0.209 1.534 0.00 0.00 +0.305 C ATOM 22 O LIG 1 -8.663 -0.828 2.070 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 -8.668 1.402 2.047 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 -9.201 1.179 2.839 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 26 ATOM 25 C LIG 1 2.146 1.495 -0.500 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.188 1.005 -1.364 0.00 0.00 -0.300 N ATOM 27 H LIG 1 1.153 -0.004 -1.468 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.058 2.590 0.054 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 3.339 0.554 -0.258 0.00 0.00 +0.163 C BRANCH 29 32 ATOM 30 C LIG 1 6.689 2.199 0.543 0.00 0.00 +0.109 C ATOM 31 C LIG 1 5.764 1.165 -0.042 0.00 0.00 +0.211 C ATOM 32 N LIG 1 4.439 1.383 0.249 0.00 0.00 -0.304 N ATOM 33 H LIG 1 4.160 2.250 0.699 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 6.194 0.232 -0.718 0.00 0.00 -0.276 OA ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 2.915 -0.555 0.733 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 4.010 -1.581 0.897 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.899 -1.490 1.978 0.00 0.00 +0.007 A ATOM 38 C LIG 1 6.088 -2.213 1.960 0.00 0.00 +0.046 A ATOM 39 C LIG 1 6.373 -3.015 0.861 0.00 0.00 +0.132 A ATOM 40 C LIG 1 5.435 -3.232 -0.143 0.00 0.00 +0.046 A ATOM 41 C LIG 1 4.247 -2.511 -0.125 0.00 0.00 +0.007 A BRANCH 39 42 ATOM 42 O LIG 1 7.658 -3.456 0.713 0.00 0.00 -0.404 OA BRANCH 42 43 ATOM 43 P LIG 1 8.508 -2.842 -0.514 0.00 0.00 +0.528 P ATOM 44 O LIG 1 8.177 -3.311 -1.891 0.00 0.00 -0.216 OA BRANCH 43 45 ATOM 45 O LIG 1 8.458 -1.252 -0.329 0.00 0.00 -0.293 OA ATOM 46 H LIG 1 7.587 -0.869 -0.600 0.00 0.00 +0.223 HD ENDBRANCH 43 45 BRANCH 43 47 ATOM 47 O LIG 1 10.030 -3.149 -0.119 0.00 0.00 -0.293 OA ATOM 48 H LIG 1 10.611 -2.964 -0.877 0.00 0.00 +0.223 HD ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 1 49 ATOM 49 C LIG 1 -0.690 1.559 -2.893 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -1.303 0.209 -3.252 0.00 0.00 +0.040 C BRANCH 49 51 ATOM 51 O LIG 1 -1.645 2.596 -3.136 0.00 0.00 -0.390 OA ATOM 52 H LIG 1 -2.033 2.443 -4.015 0.00 0.00 +0.210 HD ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 19