REMARK Name = BDB040901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.537 -2.227 0.277 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.112 -0.988 0.585 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.582 -0.059 1.454 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.677 0.783 1.778 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.759 0.478 1.051 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.760 1.858 2.799 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.218 -0.201 2.017 0.00 0.00 +0.084 C ATOM 8 C LIG 1 0.613 -1.287 1.283 0.00 0.00 +0.175 C ATOM 9 N LIG 1 -3.305 -0.429 0.140 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.224 -2.463 0.712 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.314 -3.572 0.587 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.446 1.164 2.146 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.358 2.164 1.159 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.012 3.388 1.314 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.767 3.621 2.455 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.401 4.791 2.602 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.877 2.654 3.445 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.221 1.431 3.291 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.976 -0.565 -1.106 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.322 -0.187 -1.212 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.983 -0.290 -2.438 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.301 -0.747 -3.564 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.952 -1.092 -3.472 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.286 -0.994 -2.249 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.662 -0.866 0.314 0.00 0.00 -0.285 N ATOM 26 C LIG 1 1.277 -0.242 -0.874 0.00 0.00 +0.247 C ATOM 27 O LIG 1 0.110 -0.094 -1.225 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 2.318 0.293 -1.777 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.208 1.276 -1.330 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.170 1.800 -2.202 0.00 0.00 -0.050 A ATOM 31 C LIG 1 5.148 2.829 -1.716 0.00 0.00 +0.044 C ATOM 32 C LIG 1 4.232 1.319 -3.517 0.00 0.00 +0.003 A ATOM 33 C LIG 1 3.325 0.355 -3.967 0.00 0.00 +0.001 A ATOM 34 C LIG 1 2.359 -0.152 -3.100 0.00 0.00 +0.013 A ENDBRANCH 26 28 BRANCH 25 35 ATOM 35 C LIG 1 3.000 -1.446 0.501 0.00 0.00 +0.105 C ATOM 36 C LIG 1 3.769 -0.797 1.642 0.00 0.00 +0.024 C ENDBRANCH 25 35 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 -2.844 -4.205 0.989 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -2.303 -3.389 -0.180 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6