REMARK Name = BDB052931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 -1.217 -0.244 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.786 -1.992 0.131 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.065 -1.431 0.219 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -3.251 -0.081 -0.074 0.00 0.00 +0.131 A ATOM 5 C LIG 1 -2.173 0.687 -0.506 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.897 0.120 -0.595 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.579 -1.852 -0.387 0.00 0.00 -0.298 N ATOM 8 H LIG 1 0.605 -2.730 0.120 0.00 0.00 +0.154 HD BRANCH 7 15 ATOM 9 C LIG 1 4.373 -0.135 -0.174 0.00 0.00 +0.101 A ATOM 10 C LIG 1 4.279 -1.449 -0.670 0.00 0.00 +0.013 A ATOM 11 C LIG 1 2.990 -2.026 -0.769 0.00 0.00 +0.026 A ATOM 12 C LIG 1 2.880 -3.335 -1.303 0.00 0.00 +0.012 A ATOM 13 C LIG 1 4.000 -4.069 -1.697 0.00 0.00 +0.001 A ATOM 14 C LIG 1 5.263 -3.514 -1.569 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.875 -1.267 -0.338 0.00 0.00 +0.153 A ATOM 16 N LIG 1 2.039 -0.015 0.136 0.00 0.00 -0.133 NA ATOM 17 C LIG 1 5.402 -2.222 -1.064 0.00 0.00 +0.011 A ATOM 18 N LIG 1 3.281 0.554 0.221 0.00 0.00 -0.147 NA BRANCH 9 23 ATOM 19 C LIG 1 9.338 2.808 0.378 0.00 0.00 +0.044 C ATOM 20 C LIG 1 8.040 2.070 0.232 0.00 0.00 -0.050 A ATOM 21 C LIG 1 7.544 1.751 -1.036 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.348 1.040 -1.171 0.00 0.00 +0.010 A ATOM 23 C LIG 1 5.630 0.615 -0.041 0.00 0.00 +0.003 A ATOM 24 C LIG 1 6.136 0.940 1.227 0.00 0.00 +0.010 A ATOM 25 C LIG 1 7.332 1.651 1.363 0.00 0.00 +0.004 A ENDBRANCH 9 23 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 -4.487 0.518 -0.072 0.00 0.00 -0.437 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.286 0.364 1.056 0.00 0.00 +0.228 A ATOM 28 C LIG 1 -6.667 0.525 0.902 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -7.456 0.421 2.054 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.859 0.186 3.290 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -5.483 0.059 3.338 0.00 0.00 +0.114 A ATOM 32 N LIG 1 -4.684 0.145 2.255 0.00 0.00 -0.220 NA BRANCH 28 33 ATOM 33 C LIG 1 -7.287 0.759 -0.389 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -8.212 1.745 -0.673 0.00 0.00 +0.119 A ATOM 35 N LIG 1 -8.540 1.576 -1.994 0.00 0.00 -0.264 N ATOM 36 H LIG 1 -9.205 2.110 -2.538 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -7.871 0.579 -2.599 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 -7.104 0.088 -1.623 0.00 0.00 +0.144 A BRANCH 34 39 ATOM 39 N LIG 1 -8.763 2.731 0.072 0.00 0.00 -0.343 N ATOM 40 H LIG 1 -8.299 2.987 0.943 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -9.185 3.543 -0.372 0.00 0.00 +0.144 HD ENDBRANCH 34 39 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 7