REMARK Name = BDB023012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.282 2.377 -2.460 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.813 2.402 -2.014 0.00 0.00 +0.079 C ATOM 3 N LIG 1 -1.567 1.580 -0.816 0.00 0.00 -0.277 N ATOM 4 C LIG 1 -2.433 1.813 0.257 0.00 0.00 +0.306 C ATOM 5 N LIG 1 -3.044 0.670 0.747 0.00 0.00 -0.276 N ATOM 6 C LIG 1 -3.895 0.753 1.955 0.00 0.00 +0.122 C ATOM 7 C LIG 1 -3.526 -0.427 2.909 0.00 0.00 +0.111 C ATOM 8 N LIG 1 -3.646 -1.793 2.336 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -2.671 -2.699 2.937 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -3.572 -1.791 0.863 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -2.714 -0.672 0.256 0.00 0.00 +0.125 C ATOM 12 O LIG 1 -2.611 2.942 0.705 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -0.174 1.653 -0.366 0.00 0.00 +0.165 C ATOM 14 C LIG 1 0.842 1.459 -1.465 0.00 0.00 +0.067 A ATOM 15 C LIG 1 0.477 1.633 -2.785 0.00 0.00 -0.005 A ATOM 16 C LIG 1 1.490 1.466 -3.701 0.00 0.00 +0.120 A ATOM 17 N LIG 1 2.761 1.185 -3.363 0.00 0.00 -0.223 NA ATOM 18 C LIG 1 3.030 1.061 -2.059 0.00 0.00 +0.216 A ATOM 19 N LIG 1 2.111 1.178 -1.092 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 -0.938 1.907 -3.187 0.00 0.00 +0.060 C ENDROOT BRANCH 6 21 ATOM 21 C LIG 1 -5.380 0.929 1.613 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -5.800 2.090 0.939 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.145 2.306 0.622 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.103 1.364 0.980 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.716 0.213 1.659 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.370 0.001 1.976 0.00 0.00 +0.005 A ENDBRANCH 6 21 BRANCH 18 27 ATOM 27 N LIG 1 4.352 0.794 -1.748 0.00 0.00 -0.311 N ATOM 28 H LIG 1 4.789 0.489 -2.612 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.609 -0.011 -0.560 0.00 0.00 +0.076 C ATOM 30 C LIG 1 4.231 -1.479 -0.802 0.00 0.00 +0.039 C ATOM 31 C LIG 1 5.030 -2.401 0.107 0.00 0.00 +0.111 C ATOM 32 N LIG 1 6.470 -2.293 -0.205 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 6.950 -0.982 -0.697 0.00 0.00 +0.111 C ATOM 34 C LIG 1 6.085 0.148 -0.160 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 S LIG 1 7.543 -3.285 0.641 0.00 0.00 +0.029 S ATOM 36 O LIG 1 6.890 -4.555 0.876 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 8.832 -3.208 -0.010 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 7.673 -2.445 2.208 0.00 0.00 +0.215 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 18 27 TORSDOF 4