REMARK Name = BDB053847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.316 2.131 0.763 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.591 1.670 1.105 0.00 0.00 +0.223 C ATOM 3 O LIG 1 3.444 2.409 1.609 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.929 0.205 0.843 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.762 -0.003 -0.459 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.208 -0.428 -0.132 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.284 -1.630 0.811 0.00 0.00 +0.084 C ATOM 8 N LIG 1 4.229 -1.659 1.826 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 4.600 -2.059 2.690 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 3.674 -0.333 2.084 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.140 -1.020 -1.442 0.00 0.00 -0.012 A ATOM 12 C LIG 1 2.472 -2.179 -1.002 0.00 0.00 +0.047 A ATOM 13 C LIG 1 1.917 -3.077 -1.914 0.00 0.00 +0.159 A ATOM 14 F LIG 1 1.277 -4.162 -1.456 0.00 0.00 -0.202 F ATOM 15 C LIG 1 2.025 -2.853 -3.277 0.00 0.00 +0.158 A ATOM 16 F LIG 1 1.490 -3.718 -4.150 0.00 0.00 -0.202 F ATOM 17 C LIG 1 2.694 -1.733 -3.748 0.00 0.00 +0.041 A ATOM 18 C LIG 1 3.250 -0.828 -2.837 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 3.849 1.244 -1.181 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 4.364 1.871 -0.637 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.957 3.481 1.166 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.310 3.765 1.934 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.014 3.912 2.611 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.584 1.607 -0.401 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -2.300 -0.609 0.774 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.399 0.189 0.438 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -3.223 1.445 -0.148 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.931 1.902 -0.415 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -0.810 1.119 -0.088 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.010 -0.132 0.511 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -2.491 -1.981 1.373 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -2.400 -3.071 0.302 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -2.551 -4.471 0.893 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -0.287 -5.001 1.398 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -1.590 -4.749 1.910 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -4.384 2.115 -0.417 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.269 3.435 -0.958 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -5.672 4.017 -1.153 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -6.273 3.631 -2.395 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.655 2.262 -2.436 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14