REMARK Name = BDB011560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.706 -1.435 0.461 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -0.006 -2.055 1.543 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -1.382 -2.340 1.468 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -2.042 -2.983 2.521 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.357 -3.312 3.686 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.001 -3.026 3.788 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -2.115 -2.199 0.320 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 -2.415 -0.845 -0.103 0.00 0.00 +0.141 C ATOM 9 C LIG 1 -3.612 -0.310 0.714 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -4.868 -1.139 0.473 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -5.189 -1.169 -0.917 0.00 0.00 -0.379 OA ATOM 12 C LIG 1 -4.160 -1.786 -1.687 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -2.864 -0.990 -1.579 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -1.193 0.092 0.026 0.00 0.00 +0.204 C ATOM 15 C LIG 1 0.669 -2.413 2.723 0.00 0.00 +0.027 A ATOM 16 C LIG 1 0.061 -0.631 -0.483 0.00 0.00 +0.244 C ATOM 17 O LIG 1 0.475 -0.449 -1.631 0.00 0.00 -0.273 OA ENDROOT BRANCH 14 18 ATOM 18 N LIG 1 -1.310 1.353 -0.700 0.00 0.00 -0.300 N ATOM 19 H LIG 1 -1.000 1.392 -1.671 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -1.640 2.548 -0.108 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -1.949 2.644 1.076 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -1.527 3.753 -1.067 0.00 0.00 +0.135 C ATOM 23 C LIG 1 -2.369 4.928 -0.585 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 N LIG 1 -1.922 3.351 -2.436 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -2.914 3.109 -2.428 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -1.844 4.162 -3.050 0.00 0.00 +0.119 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 1 27 ATOM 27 C LIG 1 2.051 -1.919 0.127 0.00 0.00 +0.153 C BRANCH 27 29 ATOM 28 C LIG 1 3.953 -1.143 -1.322 0.00 0.00 +0.125 A ATOM 29 C LIG 1 3.095 -0.857 -0.231 0.00 0.00 +0.020 A ATOM 30 C LIG 1 3.261 0.377 0.485 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.234 1.306 0.026 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.410 2.544 0.667 0.00 0.00 +0.023 A ATOM 33 C LIG 1 3.644 2.885 1.775 0.00 0.00 +0.018 A ATOM 34 C LIG 1 2.706 1.996 2.268 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 3.890 4.559 2.615 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 5.042 0.995 -1.071 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.526 0.762 1.635 0.00 0.00 +0.010 A ATOM 38 C LIG 1 4.919 -0.224 -1.728 0.00 0.00 +0.046 A BRANCH 28 40 ATOM 39 C LIG 1 4.126 -2.437 -3.301 0.00 0.00 +0.277 C ATOM 40 O LIG 1 3.830 -2.379 -1.909 0.00 0.00 -0.495 OA ENDBRANCH 28 40 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 6