REMARK Name = BDB011453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.086 1.125 0.262 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -1.079 2.106 -0.792 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.062 2.671 -1.382 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -0.082 3.630 -2.407 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.327 4.039 -2.871 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.462 3.489 -2.307 0.00 0.00 +0.002 A ATOM 7 O LIG 1 1.381 2.500 -1.111 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 1.934 1.514 -0.232 0.00 0.00 +0.141 C ATOM 9 C LIG 1 3.382 1.352 -0.750 0.00 0.00 +0.078 C ATOM 10 C LIG 1 4.150 2.675 -0.715 0.00 0.00 +0.164 C ATOM 11 O LIG 1 3.741 3.546 0.339 0.00 0.00 -0.379 OA ATOM 12 C LIG 1 3.303 2.847 1.491 0.00 0.00 +0.164 C ATOM 13 C LIG 1 2.010 2.081 1.209 0.00 0.00 +0.078 C ATOM 14 C LIG 1 1.159 0.191 -0.359 0.00 0.00 +0.204 C ATOM 15 C LIG 1 -2.335 2.543 -1.286 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -0.059 0.241 0.557 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.096 -0.518 1.537 0.00 0.00 -0.273 OA ENDROOT BRANCH 14 18 ATOM 18 N LIG 1 1.919 -0.999 0.068 0.00 0.00 -0.299 N ATOM 19 H LIG 1 1.615 -1.385 0.962 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.450 -1.875 -0.853 0.00 0.00 +0.233 C ATOM 21 O LIG 1 2.513 -1.621 -2.054 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 3.022 -3.169 -0.244 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 3.002 -4.262 -1.242 0.00 0.00 -0.318 NA ATOM 24 H LIG 1 3.778 -4.895 -1.036 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 3.221 -3.851 -2.155 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 4.427 -2.919 0.351 0.00 0.00 +0.137 C ATOM 27 C LIG 1 5.465 -2.446 -0.662 0.00 0.00 +0.040 C BRANCH 26 28 ATOM 28 O LIG 1 4.928 -4.135 0.928 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 4.229 -4.512 1.490 0.00 0.00 +0.210 HD ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 1 30 ATOM 30 C LIG 1 -2.224 1.100 1.189 0.00 0.00 +0.153 C BRANCH 30 32 ATOM 31 C LIG 1 -4.242 0.033 2.158 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -3.312 0.024 1.075 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.476 -0.947 0.022 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -4.542 -1.886 0.133 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -4.756 -2.874 -0.844 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -3.936 -2.961 -1.961 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -2.898 -2.062 -2.120 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -4.244 -4.294 -3.262 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -5.414 -1.849 1.222 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -2.681 -1.077 -1.149 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -5.276 -0.896 2.222 0.00 0.00 +0.046 A BRANCH 31 43 ATOM 42 C LIG 1 -4.868 0.983 4.270 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -4.055 1.016 3.104 0.00 0.00 -0.495 OA ENDBRANCH 31 43 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8