REMARK Name = BDB027121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 -0.315 0.546 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.815 -0.898 0.788 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.779 0.027 0.387 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.157 -0.215 0.477 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.572 -1.454 0.990 0.00 0.00 +0.039 A ATOM 6 C LIG 1 2.630 -2.392 1.419 0.00 0.00 +0.014 A ATOM 7 N LIG 1 1.111 1.136 -0.075 0.00 0.00 -0.360 N ATOM 8 H LIG 1 1.562 1.967 -0.431 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 1.257 -2.129 1.319 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -0.242 0.941 0.012 0.00 0.00 +0.095 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.017 -1.803 1.110 0.00 0.00 +0.244 C ATOM 12 N LIG 1 5.871 -1.200 0.215 0.00 0.00 -0.310 N ATOM 13 H LIG 1 5.503 -0.634 -0.547 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.396 -2.610 1.952 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 7.290 -1.502 0.202 0.00 0.00 +0.123 C BRANCH 15 16 ATOM 16 C LIG 1 8.063 -0.666 -0.826 0.00 0.00 +0.126 C BRANCH 16 17 ATOM 17 N LIG 1 8.009 0.769 -0.576 0.00 0.00 -0.300 N ATOM 18 C LIG 1 6.888 1.542 -0.853 0.00 0.00 +0.216 C ATOM 19 O LIG 1 5.890 1.181 -1.459 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 7.072 2.886 -0.192 0.00 0.00 +0.097 C ATOM 21 C LIG 1 8.537 2.874 0.223 0.00 0.00 +0.028 C ATOM 22 C LIG 1 8.844 1.401 0.412 0.00 0.00 +0.108 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 -1.789 -0.922 0.816 0.00 0.00 +0.186 C ATOM 24 O LIG 1 -1.874 -2.040 1.334 0.00 0.00 -0.290 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.071 -0.122 0.451 0.00 0.00 +0.156 C BRANCH 25 26 ATOM 26 C LIG 1 -3.396 0.949 1.485 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -3.211 0.737 2.860 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.526 1.737 3.782 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.046 2.954 3.346 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.258 3.170 1.988 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.941 2.173 1.063 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 N LIG 1 -4.245 -1.020 0.308 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.255 -1.635 1.126 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.181 -1.839 -0.907 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -5.476 -2.642 -1.116 0.00 0.00 +0.050 C BRANCH 35 39 ATOM 36 C LIG 1 -8.761 -0.186 -2.480 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -8.467 -0.270 -1.117 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -7.409 -1.069 -0.677 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.635 -1.795 -1.594 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -6.936 -1.706 -2.960 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.995 -0.907 -3.401 0.00 0.00 +0.019 A BRANCH 36 43 ATOM 42 N LIG 1 -10.715 1.306 -3.307 0.00 0.00 -0.191 NA ATOM 43 C LIG 1 -9.842 0.638 -2.933 0.00 0.00 +0.099 C ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 12