REMARK Name = BDB014501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.109 2.829 2.603 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 -0.503 2.359 1.643 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.104 2.074 0.436 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.577 1.454 -0.173 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.548 2.095 0.286 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 -3.180 0.751 0.698 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 -2.672 -0.262 -0.192 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -3.039 -0.087 -1.075 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.726 0.836 0.621 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 -5.450 -0.211 1.371 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -6.909 0.006 1.324 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -7.571 -0.420 0.030 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -6.974 -1.386 -0.801 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -7.625 -1.792 -1.974 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.869 -1.259 -2.310 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -9.470 -0.316 -1.480 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.611 -1.940 -0.466 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -8.828 0.099 -0.313 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.160 -1.594 0.961 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 1.001 2.084 1.687 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 1.409 1.292 0.574 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 2.738 0.971 0.493 0.00 0.00 +0.122 A ATOM 23 C LIG 1 3.071 0.182 -0.616 0.00 0.00 +0.057 A ATOM 24 C LIG 1 4.406 -0.212 -0.811 0.00 0.00 +0.023 A ATOM 25 C LIG 1 5.104 -0.979 -1.766 0.00 0.00 +0.143 A ATOM 26 N LIG 1 6.408 -1.071 -1.503 0.00 0.00 -0.178 NA ATOM 27 N LIG 1 6.558 -0.348 -0.369 0.00 0.00 -0.259 N ATOM 28 C LIG 1 5.379 0.189 0.100 0.00 0.00 +0.069 A ATOM 29 C LIG 1 5.067 0.976 1.218 0.00 0.00 +0.031 A ATOM 30 C LIG 1 3.729 1.358 1.396 0.00 0.00 +0.048 A BRANCH 27 31 ATOM 31 C LIG 1 7.872 -0.227 0.233 0.00 0.00 +0.123 C ATOM 32 C LIG 1 8.367 -1.551 0.822 0.00 0.00 +0.107 C ATOM 33 N LIG 1 9.814 -1.551 0.569 0.00 0.00 -0.314 NA ATOM 34 H LIG 1 10.172 -2.506 0.574 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 9.934 -0.974 -0.772 0.00 0.00 +0.083 C ATOM 36 C LIG 1 8.977 0.205 -0.739 0.00 0.00 +0.043 C ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 9