REMARK Name = BDB050955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.812 -0.651 -0.837 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.172 -0.301 -0.724 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.990 -1.401 -0.464 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.364 -1.269 -0.315 0.00 0.00 +0.025 A ATOM 5 C LIG 1 4.940 0.002 -0.441 0.00 0.00 -0.024 A ATOM 6 C LIG 1 4.108 1.113 -0.685 0.00 0.00 +0.010 A ATOM 7 S LIG 1 2.034 -2.886 -0.340 0.00 0.00 -0.027 S ATOM 8 C LIG 1 2.722 0.968 -0.833 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.530 -1.994 -0.620 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.574 -2.517 -0.596 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.383 0.229 -0.269 0.00 0.00 +0.008 C ATOM 12 C LIG 1 7.331 -0.620 -0.697 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 8.770 -0.380 -0.518 0.00 0.00 -0.018 A ATOM 14 C LIG 1 9.349 0.873 -0.774 0.00 0.00 +0.053 A ATOM 15 C LIG 1 10.723 1.047 -0.618 0.00 0.00 +0.121 A ATOM 16 C LIG 1 11.535 -0.006 -0.218 0.00 0.00 +0.090 A ATOM 17 C LIG 1 10.963 -1.249 0.020 0.00 0.00 +0.121 A ATOM 18 C LIG 1 9.592 -1.448 -0.132 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 11.318 2.252 -0.857 0.00 0.00 -0.507 OA ATOM 20 H LIG 1 10.642 2.885 -1.147 0.00 0.00 +0.292 HD ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 11.789 -2.265 0.405 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 11.258 -3.067 0.545 0.00 0.00 +0.292 HD ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 -0.257 0.306 -1.041 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 -0.856 0.798 0.279 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 -1.873 1.773 0.047 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 -5.876 0.760 -0.603 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -4.935 -0.270 -0.472 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -3.583 0.019 -0.250 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.155 1.343 -0.156 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -4.092 2.370 -0.287 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -5.442 2.085 -0.507 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -7.334 0.439 -0.836 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 -8.082 0.053 0.453 0.00 0.00 +0.231 C BRANCH 33 35 ATOM 34 O LIG 1 -10.079 1.401 0.980 0.00 0.00 -0.248 OA ATOM 35 C LIG 1 -8.865 1.265 0.965 0.00 0.00 +0.334 C BRANCH 35 36 ATOM 36 O LIG 1 -8.076 2.239 1.466 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -8.713 2.909 1.793 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 O LIG 1 -8.970 -1.026 0.113 0.00 0.00 -0.356 OA BRANCH 38 39 ATOM 39 C LIG 1 -9.086 -2.050 1.115 0.00 0.00 +0.274 C BRANCH 39 40 ATOM 40 C LIG 1 -9.765 -1.661 2.430 0.00 0.00 +0.413 C ATOM 41 F LIG 1 -9.813 -2.731 3.261 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -9.077 -0.689 3.072 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -11.031 -1.234 2.246 0.00 0.00 -0.168 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15