REMARK Name = BDB005307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.505 1.697 0.547 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -1.073 0.264 0.610 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.391 0.455 0.528 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.753 1.752 0.362 0.00 0.00 +0.150 A ATOM 5 N LIG 1 2.092 1.879 0.232 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 2.572 0.646 0.400 0.00 0.00 +0.146 A ATOM 7 N LIG 1 1.535 -0.284 0.532 0.00 0.00 -0.322 N ATOM 8 C LIG 1 -0.419 2.591 0.331 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -0.435 3.800 0.164 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.651 0.613 2.406 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -3.897 1.522 1.234 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.873 2.082 0.439 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -3.223 3.046 -0.525 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.554 3.395 -0.745 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -4.950 4.548 -1.960 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -5.567 2.803 -0.005 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.239 1.875 0.980 0.00 0.00 +0.006 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -1.625 -0.583 -0.528 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.276 -1.796 -0.248 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.786 -2.590 -1.279 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -2.652 -2.186 -2.610 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -2.003 -0.986 -2.905 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -1.493 -0.192 -1.874 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 C LIG 1 -3.176 -3.003 -3.666 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -3.600 -3.673 -4.513 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 2 18 BRANCH 6 26 ATOM 26 C LIG 1 4.003 0.354 0.315 0.00 0.00 +0.059 A ATOM 27 C LIG 1 4.705 0.624 -0.869 0.00 0.00 +0.127 A ATOM 28 C LIG 1 6.057 0.313 -0.992 0.00 0.00 +0.046 A ATOM 29 C LIG 1 6.739 -0.231 0.094 0.00 0.00 +0.004 A ATOM 30 C LIG 1 6.071 -0.448 1.300 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.710 -0.148 1.412 0.00 0.00 +0.015 A BRANCH 27 32 ATOM 32 O LIG 1 4.102 1.220 -1.946 0.00 0.00 -0.506 OA ATOM 33 H LIG 1 3.339 1.724 -1.593 0.00 0.00 +0.292 HD ENDBRANCH 27 32 ENDBRANCH 6 26 BRANCH 7 34 ATOM 34 C LIG 1 1.585 -1.742 0.553 0.00 0.00 +0.083 C ATOM 35 C LIG 1 2.398 -2.359 -0.585 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.972 -2.309 1.917 0.00 0.00 +0.030 C ENDBRANCH 7 34 TORSDOF 6