REMARK Name = BDB011464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 0.850 0.208 0.00 0.00 +0.114 C ATOM 2 C LIG 1 1.752 2.278 0.678 0.00 0.00 +0.190 C ATOM 3 C LIG 1 3.053 2.302 1.482 0.00 0.00 +0.054 C ATOM 4 O LIG 1 0.748 2.811 1.564 0.00 0.00 -0.487 OA ATOM 5 C LIG 1 -0.182 3.524 0.859 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.149 2.862 0.090 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.042 3.656 -0.645 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -1.992 5.053 -0.571 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.050 5.682 0.239 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.178 1.335 0.095 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -0.142 4.914 0.960 0.00 0.00 +0.046 A ATOM 12 C LIG 1 0.073 0.798 -0.630 0.00 0.00 +0.034 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.344 -0.663 -0.063 0.00 0.00 +0.230 C ATOM 14 N LIG 1 2.436 0.232 -0.593 0.00 0.00 -0.308 N ATOM 15 H LIG 1 2.582 0.581 -1.531 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.343 -0.979 1.125 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.408 -1.177 -1.071 0.00 0.00 +0.137 C ATOM 18 C LIG 1 3.786 -1.736 -2.350 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 4.791 -3.460 -0.210 0.00 0.00 +0.101 C ATOM 20 N LIG 1 5.342 -2.123 -0.410 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 5.538 -1.736 0.519 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 C LIG 1 -2.487 0.736 -0.490 0.00 0.00 +0.047 C BRANCH 22 23 ATOM 23 C LIG 1 -2.701 -0.746 -0.182 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -3.139 -1.174 1.116 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -3.311 -2.562 1.377 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -3.739 -2.973 2.669 0.00 0.00 +0.026 A ATOM 27 C LIG 1 -3.997 -2.047 3.683 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -3.839 -0.695 3.432 0.00 0.00 +0.002 A ATOM 29 BR LIG 1 -4.000 -4.806 3.136 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 -3.048 -3.470 0.330 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -2.635 -3.049 -0.934 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -3.420 -0.271 2.171 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -2.460 -1.696 -1.201 0.00 0.00 +0.124 A BRANCH 33 34 ATOM 34 O LIG 1 -2.051 -1.203 -2.414 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -1.817 -2.133 -3.464 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 22 23 ENDBRANCH 10 22 TORSDOF 6