REMARK Name = BDB039965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.050 -0.429 1.162 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.195 -0.527 1.961 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.373 -1.035 3.053 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.284 0.137 1.234 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.604 0.295 1.614 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.464 0.966 0.735 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.960 1.456 -0.495 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.613 1.286 -0.867 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.785 0.614 0.028 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.333 0.280 -0.080 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.622 -1.254 0.820 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.314 -0.770 0.571 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.243 -0.936 1.470 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.505 -1.609 2.665 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.782 -2.091 2.953 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.822 -1.913 2.045 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.821 -1.033 -0.234 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.486 -1.287 -1.739 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.732 -2.020 -1.908 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.770 -2.243 -0.474 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.581 0.257 0.124 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.552 -0.066 1.034 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.554 0.279 -0.929 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.442 1.024 -1.452 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.144 1.042 -1.010 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.462 1.893 -1.756 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.308 2.413 -2.701 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.492 1.883 -2.508 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.082 1.798 -2.178 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.057 2.678 -2.007 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.584 0.798 -2.955 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.009 2.442 -2.938 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.923 1.168 1.092 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.825 0.511 0.143 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -8.233 0.871 0.386 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -9.049 -0.315 -0.128 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -9.772 -0.830 0.906 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -8.025 -1.345 -0.562 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -6.787 -0.953 0.227 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7