REMARK Name = BDB045923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.526 0.969 -0.678 0.00 0.00 -0.282 N ATOM 2 H LIG 1 0.644 0.263 0.036 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.681 1.515 -1.210 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.764 2.239 -2.194 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.506 1.581 -1.801 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.151 0.607 -0.863 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.807 0.431 -0.508 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -0.800 1.207 -1.096 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -1.158 2.167 -2.042 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -2.501 2.351 -2.396 0.00 0.00 +0.015 A BRANCH 5 13 ATOM 11 N LIG 1 -5.901 1.407 -1.341 0.00 0.00 -0.307 N ATOM 12 H LIG 1 -5.657 1.175 -0.389 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.920 1.821 -2.215 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -5.168 2.389 -3.273 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 -7.288 1.707 -1.609 0.00 0.00 +0.139 C BRANCH 15 19 ATOM 16 C LIG 1 -9.819 -0.308 1.298 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -9.400 -0.951 0.123 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -8.590 -0.299 -0.815 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -8.180 1.021 -0.612 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -8.574 1.669 0.561 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -9.382 1.016 1.497 0.00 0.00 +0.004 A BRANCH 16 23 ATOM 22 C LIG 1 -12.007 -0.171 2.548 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -10.714 -0.992 2.345 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.142 -2.426 1.960 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -9.958 -1.086 3.688 0.00 0.00 +0.015 C ENDBRANCH 16 23 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 5 13 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 2.936 1.110 -0.518 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.083 0.877 -1.288 0.00 0.00 +0.018 A ATOM 28 C LIG 1 5.286 0.481 -0.682 0.00 0.00 -0.029 A ATOM 29 C LIG 1 5.316 0.324 0.712 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.182 0.581 1.486 0.00 0.00 +0.001 A ATOM 31 C LIG 1 2.993 0.976 0.875 0.00 0.00 +0.013 A BRANCH 28 32 ATOM 32 C LIG 1 6.495 0.173 -1.537 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 N LIG 1 7.727 0.730 -1.005 0.00 0.00 -0.257 N ATOM 34 C LIG 1 8.939 -0.044 -0.916 0.00 0.00 +0.121 C ATOM 35 C LIG 1 9.949 1.030 -0.553 0.00 0.00 +0.256 C ATOM 36 O LIG 1 9.407 2.232 -1.108 0.00 0.00 -0.448 OA ATOM 37 C LIG 1 8.068 2.038 -1.312 0.00 0.00 +0.404 C ATOM 38 O LIG 1 7.325 2.900 -1.749 0.00 0.00 -0.226 OA BRANCH 34 39 ATOM 39 C LIG 1 8.892 -1.190 0.100 0.00 0.00 +0.061 C BRANCH 39 40 ATOM 40 C LIG 1 10.142 -2.034 0.083 0.00 0.00 -0.045 A ATOM 41 C LIG 1 11.140 -1.854 1.050 0.00 0.00 +0.004 A ATOM 42 C LIG 1 12.300 -2.629 1.020 0.00 0.00 +0.000 A ATOM 43 C LIG 1 12.474 -3.590 0.026 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.486 -3.779 -0.939 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.326 -3.004 -0.912 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 26 TORSDOF 10