REMARK Name = BDB062063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 0.066 -0.449 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.494 -0.714 0.341 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.878 -0.445 0.383 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.403 0.603 -0.393 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.551 1.351 -1.214 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.819 1.088 -1.238 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.811 0.910 -0.480 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -3.613 1.207 0.995 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -4.331 0.026 1.424 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -2.721 1.908 1.897 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.832 2.408 0.482 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -4.422 3.720 0.231 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -5.366 4.673 -0.160 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -6.720 4.323 -0.293 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -7.114 3.000 -0.023 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -6.175 2.044 0.369 0.00 0.00 +0.029 A BRANCH 14 17 ATOM 17 C LIG 1 -7.752 5.342 -0.716 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -7.236 6.584 -0.933 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -8.737 5.502 0.211 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -8.380 4.992 -1.873 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 21 ATOM 21 C LIG 1 -3.567 0.219 -1.549 0.00 0.00 +0.251 C BRANCH 21 22 ATOM 22 C LIG 1 -4.139 -1.136 -1.222 0.00 0.00 +0.324 C ATOM 23 O LIG 1 -3.535 -2.197 -1.180 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.468 -1.100 -0.984 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 -5.663 -2.006 -0.660 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 4 7 BRANCH 3 26 ATOM 26 O LIG 1 -1.764 -1.211 1.090 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.322 -1.718 2.354 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 C LIG 1 -0.828 -3.144 2.254 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -1.450 -4.065 1.399 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -0.995 -5.383 1.323 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.079 -5.796 2.108 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.698 -4.893 2.971 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.245 -3.575 3.047 0.00 0.00 +0.007 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 BRANCH 1 34 ATOM 34 N LIG 1 2.751 -0.213 -0.556 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 3.611 -0.066 0.912 0.00 0.00 +0.075 S ATOM 36 O LIG 1 3.539 -1.343 1.593 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 3.227 1.163 1.575 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 5.285 0.165 0.354 0.00 0.00 +0.109 A ATOM 39 C LIG 1 5.593 1.297 -0.406 0.00 0.00 +0.029 A ATOM 40 C LIG 1 6.901 1.490 -0.853 0.00 0.00 +0.014 A ATOM 41 C LIG 1 7.908 0.563 -0.535 0.00 0.00 +0.055 A ATOM 42 C LIG 1 7.578 -0.569 0.231 0.00 0.00 +0.014 A ATOM 43 C LIG 1 6.271 -0.768 0.681 0.00 0.00 +0.029 A BRANCH 41 44 ATOM 44 C LIG 1 9.320 0.757 -1.036 0.00 0.00 +0.417 C ATOM 45 F LIG 1 9.566 0.043 -2.168 0.00 0.00 -0.166 F ATOM 46 F LIG 1 10.262 0.365 -0.133 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.611 2.053 -1.340 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 48 ATOM 48 C LIG 1 3.086 -1.421 -1.367 0.00 0.00 +0.251 C BRANCH 48 50 ATOM 49 O LIG 1 2.903 -1.831 -3.761 0.00 0.00 -0.249 OA ATOM 50 C LIG 1 3.204 -1.091 -2.836 0.00 0.00 +0.324 C BRANCH 50 51 ATOM 51 O LIG 1 3.765 0.109 -3.097 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 3.799 0.146 -4.076 0.00 0.00 +0.295 HD ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 34 48 ENDBRANCH 1 34 TORSDOF 17