REMARK Name = BDB013922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.782 -0.351 0.286 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.387 -0.621 0.895 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.248 -0.622 2.126 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.327 -0.856 0.014 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.468 -0.738 -1.406 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.143 0.364 -1.975 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.284 0.452 -3.370 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.757 -0.535 -4.199 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.080 -1.615 -3.644 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.670 1.480 -1.113 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.063 -1.714 -2.258 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.884 1.057 -0.296 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.442 -1.728 1.497 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.782 -0.523 1.346 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.563 -0.035 2.209 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.416 -2.622 0.653 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.218 -1.856 2.828 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.259 -2.340 3.912 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.443 -2.262 1.938 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.328 -2.824 2.697 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.962 -3.627 2.174 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.940 -1.363 0.579 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.191 -0.611 0.121 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.403 0.764 0.475 0.00 0.00 -0.009 A ATOM 25 C LIG 1 3.530 1.463 -0.043 0.00 0.00 -0.007 A ATOM 26 C LIG 1 3.726 2.839 0.285 0.00 0.00 +0.025 A ATOM 27 C LIG 1 2.815 3.500 1.121 0.00 0.00 +0.012 A ATOM 28 C LIG 1 1.733 2.820 1.655 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.415 0.752 -0.879 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.241 -0.599 -1.172 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.541 1.477 1.341 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.146 -1.291 -0.669 0.00 0.00 +0.125 A BRANCH 26 33 ATOM 33 C LIG 1 4.851 3.624 -0.215 0.00 0.00 +0.135 A ATOM 34 O LIG 1 6.098 3.162 0.091 0.00 0.00 -0.463 OA ATOM 35 C LIG 1 6.990 4.043 -0.431 0.00 0.00 +0.196 A ATOM 36 C LIG 1 6.335 5.073 -1.065 0.00 0.00 +0.042 A ATOM 37 C LIG 1 4.952 4.807 -0.921 0.00 0.00 +0.050 A ENDBRANCH 26 33 BRANCH 32 38 ATOM 38 O LIG 1 2.929 -2.628 -0.881 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 3.829 -3.321 -1.738 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7