REMARK Name = BDB039957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.277 -0.212 -2.050 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.314 -0.623 -0.849 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.166 -1.116 0.155 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.753 -0.360 -0.967 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.751 -0.586 -0.036 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.062 -0.235 -0.382 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.320 0.329 -1.656 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.294 0.548 -2.595 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.002 0.191 -2.219 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.721 0.306 -2.978 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.000 -0.825 -1.768 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.619 -0.735 -1.469 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.658 -0.275 -2.383 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.108 0.125 -3.646 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.462 0.062 -3.979 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.390 -0.406 -3.052 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.072 -1.359 -0.680 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.656 -2.602 0.152 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.929 -3.244 -0.103 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.161 -2.336 -1.212 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.553 -0.171 0.169 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.496 0.236 0.939 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.687 -0.422 3.304 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.790 -0.483 2.382 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.766 -0.369 1.015 0.00 0.00 +0.168 A ATOM 26 N LIG 1 8.012 -0.391 0.577 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.847 -0.564 1.652 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.100 -0.616 2.729 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 -3.570 1.165 -3.938 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.033 0.437 -4.958 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.030 2.409 -4.053 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.892 1.295 -4.227 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.199 -0.446 0.600 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.828 0.823 0.978 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -5.014 1.543 1.990 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -6.327 1.829 2.772 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -6.220 1.628 4.279 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -6.993 3.161 2.426 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -6.881 0.600 1.997 0.00 0.00 +0.092 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7