REMARK Name = BDB011200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.377 0.582 -0.426 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.474 -0.013 0.469 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.743 0.565 0.250 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.128 0.473 0.789 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.773 1.575 0.006 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.876 2.210 -0.885 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.059 3.139 -1.654 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.617 1.548 -0.690 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.701 1.570 -1.137 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.135 1.966 0.187 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.842 1.704 1.372 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.217 1.160 2.428 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.185 2.065 1.514 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.028 1.733 2.980 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.855 2.710 0.479 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.171 2.998 -0.698 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.827 2.632 -0.839 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.808 -0.886 0.610 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.999 -1.555 -0.625 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.530 -1.015 -1.950 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.647 -2.808 -0.640 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.109 -3.396 0.534 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.895 -4.924 0.479 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.935 -2.752 1.749 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.291 -1.514 1.783 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 5.101 0.692 0.048 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.739 0.993 0.140 0.00 0.00 +0.026 A ATOM 28 C LIG 1 2.793 0.218 -0.545 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.214 -0.872 -1.335 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.578 -1.176 -1.409 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.518 -0.400 -0.719 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.284 2.567 0.835 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.319 1.672 0.245 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.441 1.427 -0.728 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.066 1.531 0.807 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.723 2.072 1.851 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.228 -1.578 -1.976 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.624 -2.621 -2.854 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.840 -1.016 1.470 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.424 -2.429 1.067 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.370 -0.660 2.881 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6