REMARK Name = BDB030971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 1.758 -1.257 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.921 1.632 -2.454 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.218 1.195 -2.334 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.808 0.896 -1.161 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.077 1.041 -0.053 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.810 1.455 -0.062 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.817 0.753 0.314 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.633 2.023 -0.273 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.071 3.252 -0.472 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.352 2.385 -0.718 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.254 1.532 -0.602 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.125 2.209 -1.160 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.555 3.457 -1.564 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.449 0.268 -0.012 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.898 3.545 -1.308 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.481 4.348 -1.503 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.724 -0.106 0.437 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.538 -0.749 1.348 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.110 0.403 0.756 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.841 1.091 0.626 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.885 -1.742 1.627 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.460 -1.764 2.218 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.871 -0.622 1.594 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.331 1.930 -3.781 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.889 1.365 -3.984 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -1.105 1.480 -4.813 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.179 3.264 -4.011 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.599 0.760 1.194 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.804 0.722 1.823 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.556 -0.335 1.349 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -3.052 -1.685 0.786 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -4.021 -2.769 0.987 0.00 0.00 -0.312 NA ATOM 33 H LIG 1 -4.093 -2.976 1.983 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -5.352 -2.464 0.432 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.426 -2.780 1.478 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.510 -1.032 -0.112 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -4.961 0.029 0.842 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6