REMARK Name = BDB007122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.358 0.797 -5.218 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.564 0.864 -3.743 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.543 0.895 -2.744 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.170 0.951 -1.497 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.431 0.991 -0.300 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.033 0.971 -0.376 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.616 0.927 -1.612 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -3.536 0.934 -1.728 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.133 0.877 -2.797 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.787 0.901 -3.088 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.160 0.883 -3.669 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.101 0.897 -1.722 0.00 0.00 +0.245 C ATOM 13 N LIG 1 2.800 1.506 -0.704 0.00 0.00 -0.305 N ATOM 14 H LIG 1 2.311 2.075 -0.028 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.639 0.372 -2.690 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.252 1.587 -0.711 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.728 2.705 -1.642 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 4.738 1.704 0.725 0.00 0.00 -0.027 A ATOM 19 C LIG 1 4.871 0.529 1.489 0.00 0.00 +0.009 A ATOM 20 C LIG 1 5.283 0.562 2.831 0.00 0.00 -0.044 A ATOM 21 C LIG 1 5.562 1.806 3.413 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.424 2.981 2.674 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.008 2.932 1.343 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 5.415 -0.734 3.611 0.00 0.00 +0.013 C ATOM 25 C LIG 1 4.463 -0.770 4.809 0.00 0.00 +0.012 C ATOM 26 C LIG 1 6.860 -0.979 4.054 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -4.555 1.002 -0.680 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -5.174 -0.342 -0.381 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -4.415 -1.378 0.188 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -4.984 -2.621 0.482 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -6.332 -2.839 0.201 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -7.102 -1.816 -0.359 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.530 -0.576 -0.643 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 O LIG 1 -4.119 -3.519 1.043 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.640 -4.806 1.382 0.00 0.00 +0.346 C BRANCH 35 36 ATOM 36 C LIG 1 -3.593 -5.617 2.026 0.00 0.00 +0.104 C ATOM 37 N LIG 1 -2.790 -6.276 2.547 0.00 0.00 -0.193 NA ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9