REMARK Name = BDB035784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.181 1.122 -1.168 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.382 -0.097 -0.775 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.111 -1.065 -0.225 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.795 -0.064 -1.173 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.768 -1.029 -0.991 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.058 -0.763 -1.474 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.326 0.475 -2.106 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.322 1.448 -2.283 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.050 1.149 -1.801 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.799 1.966 -1.839 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.777 1.150 -0.054 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.438 0.754 -0.246 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.527 1.536 -0.970 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.987 2.754 -1.491 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.311 3.165 -1.309 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.202 2.369 -0.597 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.713 0.254 0.753 0.00 0.00 +0.092 C BRANCH 17 18 ATOM 18 C LIG 1 -4.742 0.678 2.242 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -5.309 2.073 2.548 0.00 0.00 +0.170 C ATOM 20 S LIG 1 -5.563 2.084 4.319 0.00 0.00 -0.031 S ATOM 21 O LIG 1 -4.399 2.677 4.947 0.00 0.00 -0.174 OA ATOM 22 O LIG 1 -6.906 2.539 4.608 0.00 0.00 -0.174 OA ATOM 23 C LIG 1 -5.483 0.316 4.554 0.00 0.00 +0.166 C ATOM 24 C LIG 1 -5.525 -0.288 3.153 0.00 0.00 +0.029 C ENDBRANCH 17 18 BRANCH 17 27 ATOM 25 C LIG 1 -5.340 -1.344 -1.846 0.00 0.00 +0.151 C ATOM 26 N LIG 1 -6.295 -0.627 -1.043 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -6.061 0.095 0.104 0.00 0.00 +0.141 A ATOM 28 N LIG 1 -7.207 0.611 0.503 0.00 0.00 -0.134 NA ATOM 29 N LIG 1 -8.189 0.224 -0.374 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 -7.626 -0.516 -1.299 0.00 0.00 +0.224 A ENDBRANCH 17 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.605 2.764 -2.957 0.00 0.00 +0.418 C ATOM 32 F LIG 1 3.382 3.823 -2.132 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.806 2.966 -4.042 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.884 2.891 -3.401 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.163 -1.780 -1.277 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.707 -1.678 0.077 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.929 -0.701 0.266 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.827 -2.606 0.302 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.513 -2.185 1.637 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.867 -2.314 0.906 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.105 -2.088 -0.417 0.00 0.00 +0.022 C ATOM 42 C LIG 1 6.469 -4.078 0.202 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8