REMARK Name = BDB023422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.356 1.766 -0.872 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.885 3.684 -0.496 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.088 2.679 -0.004 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -3.142 2.421 0.979 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.988 3.927 -1.693 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -5.471 5.569 0.036 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -4.607 4.452 0.593 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -2.097 0.453 -0.101 0.00 0.00 +0.238 C ATOM 9 N LIG 1 -1.522 -0.538 -0.880 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.497 -0.376 -1.879 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -2.401 0.355 1.087 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 -0.994 -1.772 -0.443 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -0.893 -2.146 0.898 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.320 -3.374 1.239 0.00 0.00 +0.020 A ATOM 15 BR LIG 1 -0.187 -3.875 3.059 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 0.160 -4.235 0.256 0.00 0.00 +0.015 A ATOM 17 C LIG 1 0.065 -3.867 -1.083 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.509 -2.641 -1.430 0.00 0.00 +0.023 A ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 C LIG 1 -1.085 2.411 -1.458 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C LIG 1 -0.117 3.075 -0.463 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 0.627 2.150 0.503 0.00 0.00 +0.009 C BRANCH 21 22 ATOM 22 C LIG 1 1.571 1.168 -0.190 0.00 0.00 +0.096 C BRANCH 22 23 ATOM 23 C LIG 1 2.179 0.168 0.784 0.00 0.00 +0.217 C ATOM 24 N LIG 1 2.773 -0.884 0.118 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.774 -0.888 -0.897 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.144 0.335 1.998 0.00 0.00 -0.275 OA BRANCH 24 27 ATOM 27 C LIG 1 3.339 -2.055 0.663 0.00 0.00 +0.054 A ATOM 28 C LIG 1 3.877 -2.970 -0.269 0.00 0.00 +0.046 A ATOM 29 C LIG 1 4.485 -4.144 0.188 0.00 0.00 +0.024 A ATOM 30 C LIG 1 4.490 -4.445 1.550 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.925 -3.557 2.463 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.356 -2.359 2.023 0.00 0.00 +0.025 A BRANCH 28 33 ATOM 33 N LIG 1 4.003 -2.589 -1.635 0.00 0.00 -0.357 N ATOM 34 H LIG 1 4.819 -1.981 -1.722 0.00 0.00 +0.142 HD ATOM 35 H LIG 1 4.149 -3.407 -2.223 0.00 0.00 +0.142 HD ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11