REMARK Name = BDB013932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.637 1.839 -0.356 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -1.694 2.744 0.767 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -0.739 3.738 1.077 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.955 4.558 2.220 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.060 4.411 3.050 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.991 3.436 2.757 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.513 4.127 0.318 0.00 0.00 +0.039 C ATOM 8 C LIG 1 1.052 3.241 -0.787 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.867 1.781 -0.433 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -2.808 2.624 1.637 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -0.491 1.395 -1.011 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -0.535 0.723 -2.051 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 1.879 0.942 -1.077 0.00 0.00 -0.303 N ATOM 14 H LIG 1 1.792 0.891 -2.088 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 2.259 -0.241 -0.467 0.00 0.00 +0.230 C ATOM 16 O LIG 1 1.994 -0.507 0.705 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 3.040 -1.204 -1.389 0.00 0.00 +0.137 C ATOM 18 C LIG 1 2.043 -2.002 -2.226 0.00 0.00 +0.034 C BRANCH 17 19 ATOM 19 N LIG 1 3.855 -2.147 -0.592 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 3.261 -2.470 0.178 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 5.042 -1.497 -0.029 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 C LIG 1 5.896 -2.485 0.791 0.00 0.00 -0.003 C ATOM 23 C LIG 1 5.159 -3.018 2.022 0.00 0.00 +0.008 C ATOM 24 C LIG 1 7.197 -1.804 1.227 0.00 0.00 +0.008 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 25 ATOM 25 C LIG 1 -2.903 1.377 -0.940 0.00 0.00 +0.153 C BRANCH 25 27 ATOM 26 C LIG 1 -4.662 -0.326 -1.331 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -3.461 -0.018 -0.624 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.894 -1.010 0.256 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -3.543 -2.275 0.351 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -3.035 -3.303 1.165 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -1.880 -3.116 1.911 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -1.227 -1.900 1.868 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -1.209 -4.515 2.988 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -4.713 -2.531 -0.367 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -1.735 -0.871 1.065 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -5.276 -1.567 -1.192 0.00 0.00 +0.046 A BRANCH 26 38 ATOM 37 C LIG 1 -6.253 0.358 -2.990 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -5.166 0.676 -2.128 0.00 0.00 -0.495 OA ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8