REMARK Name = BDB024234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.456 1.269 -1.727 0.00 0.00 -0.269 N ATOM 2 H LIG 1 1.438 1.892 -2.521 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 2.662 1.308 -1.085 0.00 0.00 +0.240 C ATOM 4 O LIG 1 3.504 2.064 -1.595 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.037 -0.988 -1.112 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.889 -1.075 -0.317 0.00 0.00 +0.136 A ATOM 7 N LIG 1 0.259 -0.361 -0.471 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 0.315 0.507 -1.485 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -0.760 0.683 -2.345 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -1.929 -0.065 -2.154 0.00 0.00 +0.028 A BRANCH 5 14 ATOM 11 C LIG 1 -5.930 -1.535 0.044 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -4.945 -2.537 0.679 0.00 0.00 +0.031 C ATOM 13 C LIG 1 -3.481 -2.123 0.510 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -3.168 -1.764 -0.885 0.00 0.00 -0.329 N ATOM 15 C LIG 1 -4.258 -1.869 -1.849 0.00 0.00 +0.106 C ATOM 16 C LIG 1 -5.460 -1.075 -1.351 0.00 0.00 +0.031 C BRANCH 11 18 ATOM 17 N LIG 1 -7.263 0.478 0.755 0.00 0.00 -0.302 N ATOM 18 C LIG 1 -6.145 -0.327 0.966 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -5.330 -0.066 1.853 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 20 C LIG 1 -9.465 -0.623 0.537 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -8.371 0.178 -0.153 0.00 0.00 +0.104 C ENDBRANCH 17 21 BRANCH 17 22 ATOM 22 C LIG 1 -7.409 1.673 1.591 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -6.723 2.876 0.962 0.00 0.00 +0.024 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 2.952 0.448 0.180 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 3.344 -0.994 -0.123 0.00 0.00 -0.022 A ATOM 26 C LIG 1 4.111 -1.338 -1.248 0.00 0.00 +0.005 A ATOM 27 C LIG 1 4.476 -2.666 -1.484 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.085 -3.666 -0.597 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.331 -3.341 0.528 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.966 -2.015 0.766 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 3.910 1.124 1.110 0.00 0.00 -0.302 NA ATOM 32 H LIG 1 3.847 0.645 2.006 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 5.311 1.111 0.678 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 6.138 2.039 1.580 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 7.595 2.057 1.182 0.00 0.00 -0.046 A ATOM 36 C LIG 1 8.033 2.893 0.146 0.00 0.00 +0.005 A ATOM 37 C LIG 1 9.376 2.900 -0.239 0.00 0.00 +0.019 A ATOM 38 C LIG 1 10.294 2.066 0.406 0.00 0.00 +0.052 A ATOM 39 C LIG 1 9.862 1.224 1.436 0.00 0.00 +0.019 A ATOM 40 C LIG 1 8.518 1.218 1.820 0.00 0.00 +0.005 A BRANCH 38 41 ATOM 41 C LIG 1 11.672 2.071 0.012 0.00 0.00 +0.099 C ATOM 42 N LIG 1 12.789 2.073 -0.306 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 3 24 TORSDOF 12