REMARK Name = BDB011479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.505 -1.426 0.368 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -1.606 -2.298 -0.761 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.618 -3.260 -1.033 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -0.757 -4.149 -2.104 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.859 -4.062 -2.949 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.841 -3.107 -2.704 0.00 0.00 +0.002 A ATOM 7 O LIG 1 0.411 -3.525 -0.173 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 1.466 -2.537 -0.087 0.00 0.00 +0.141 C ATOM 9 C LIG 1 2.461 -2.735 -1.261 0.00 0.00 +0.078 C ATOM 10 C LIG 1 3.597 -3.699 -0.926 0.00 0.00 +0.164 C ATOM 11 O LIG 1 3.137 -4.750 -0.091 0.00 0.00 -0.379 OA ATOM 12 C LIG 1 2.758 -4.300 1.209 0.00 0.00 +0.164 C ATOM 13 C LIG 1 2.197 -2.876 1.230 0.00 0.00 +0.078 C ATOM 14 C LIG 1 0.924 -1.091 -0.081 0.00 0.00 +0.204 C ATOM 15 C LIG 1 -2.721 -2.242 -1.612 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -0.286 -0.969 0.859 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.156 -0.432 1.967 0.00 0.00 -0.273 OA ENDROOT BRANCH 14 18 ATOM 18 N LIG 1 1.899 -0.085 0.378 0.00 0.00 -0.299 N ATOM 19 H LIG 1 1.830 0.126 1.370 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.346 0.915 -0.459 0.00 0.00 +0.230 C ATOM 21 O LIG 1 2.212 0.856 -1.680 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 3.105 2.067 0.255 0.00 0.00 +0.137 C ATOM 23 C LIG 1 2.191 2.793 1.239 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 N LIG 1 3.587 3.026 -0.760 0.00 0.00 -0.304 NA ATOM 25 H LIG 1 3.784 2.509 -1.627 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 4.824 3.702 -0.351 0.00 0.00 +0.109 C BRANCH 26 27 ATOM 27 C LIG 1 5.387 4.517 -1.522 0.00 0.00 +0.171 C BRANCH 27 28 ATOM 28 O LIG 1 5.795 3.636 -2.568 0.00 0.00 -0.394 OA ATOM 29 H LIG 1 5.990 4.191 -3.342 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 1 30 ATOM 30 C LIG 1 -2.713 -0.989 1.058 0.00 0.00 +0.153 C BRANCH 30 32 ATOM 31 C LIG 1 -2.735 1.306 -0.171 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -3.243 0.432 0.822 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.326 0.878 1.662 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -4.839 2.190 1.497 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -5.890 2.661 2.302 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.455 1.848 3.277 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -5.984 0.558 3.465 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -7.867 2.501 4.349 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -4.297 3.029 0.524 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -4.937 0.084 2.668 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -3.263 2.593 -0.301 0.00 0.00 +0.046 A BRANCH 31 43 ATOM 42 C LIG 1 -1.171 1.714 -1.953 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -1.741 0.839 -0.986 0.00 0.00 -0.495 OA ENDBRANCH 31 43 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 9