REMARK Name = BDB004795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.466 1.494 -0.110 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.142 1.749 -0.838 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.081 1.244 -0.354 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.284 1.456 -1.044 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.255 2.167 -2.243 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.049 2.666 -2.742 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.141 2.458 -2.047 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.457 0.921 -0.469 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.333 0.461 0.423 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.753 1.050 -0.935 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.126 1.681 -1.917 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.786 0.365 -0.107 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.039 0.972 0.032 0.00 0.00 +0.013 A ATOM 14 C LIG 1 8.033 0.364 0.804 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.790 -0.861 1.444 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.541 -1.478 1.274 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.543 -0.872 0.504 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 8.869 -1.531 2.261 0.00 0.00 +0.417 C ATOM 19 F LIG 1 9.768 -0.653 2.787 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.595 -2.421 1.531 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.371 -2.232 3.319 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 -1.756 0.054 -0.253 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -1.216 -0.335 -1.023 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.098 -0.329 -0.474 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -3.411 -1.701 -0.578 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.761 -2.027 -0.820 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -5.092 -3.395 -0.930 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -4.113 -4.399 -0.796 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -2.791 -4.068 -0.550 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.689 -1.050 -0.933 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.283 0.218 -0.798 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -2.444 -2.729 -0.440 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -4.036 0.621 -0.567 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -6.484 -3.883 -1.190 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -6.748 -5.080 -1.224 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -7.469 -2.965 -1.398 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -7.277 -1.970 -1.323 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -8.415 -3.285 -1.543 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -1.348 1.869 1.382 0.00 0.00 +0.055 C BRANCH 39 40 ATOM 40 C LIG 1 -2.692 2.112 2.058 0.00 0.00 +0.161 C BRANCH 40 42 ATOM 41 C LIG 1 -4.584 3.514 2.053 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -3.296 3.279 1.500 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 10