REMARK Name = BDB038947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.337 0.996 0.961 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.420 0.084 0.467 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.040 0.533 0.337 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.042 -0.566 0.073 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.443 -1.907 -0.123 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.494 -2.910 -0.366 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.129 -2.622 -0.439 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.742 -1.290 -0.247 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.486 -0.654 -0.218 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.254 0.706 -0.105 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.033 0.932 0.080 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.903 -2.272 -0.017 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.664 -0.279 -0.013 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.810 -1.081 -0.317 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.032 2.087 1.430 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.228 1.843 -0.255 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.689 2.031 -1.706 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.475 3.340 -1.898 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.974 3.962 -0.587 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -3.469 2.892 0.380 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.390 1.862 0.739 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -1.727 4.380 -2.713 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.248 5.001 -3.630 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.456 4.614 -2.331 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.120 4.079 -1.588 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.593 1.463 1.379 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.620 0.549 0.873 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.762 -1.338 -0.354 0.00 0.00 +0.131 C BRANCH 28 29 ATOM 29 C LIG 1 -2.366 -1.826 0.984 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -1.663 -3.060 1.557 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -3.856 -2.110 0.825 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -4.329 -3.060 -0.096 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.697 -3.296 -0.219 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -6.126 -4.204 -1.106 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.605 -2.600 0.566 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.920 -2.829 0.444 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -6.158 -1.660 1.487 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.788 -1.417 1.618 0.00 0.00 +0.007 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7