REMARK Name = BDB039233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.034 4.407 -1.576 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.690 4.358 -1.254 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.096 3.148 -0.691 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.591 3.169 -0.595 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.833 4.296 -0.987 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.436 4.278 -0.906 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.254 3.166 -0.412 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.503 2.059 -0.007 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.180 0.816 0.516 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -1.368 0.129 0.732 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -2.397 0.867 0.360 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -2.535 5.505 -1.553 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.890 2.053 -0.093 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -3.971 5.606 -1.049 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.633 5.435 -1.871 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.560 -1.256 1.299 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.121 -1.384 2.763 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.404 -2.784 3.308 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -0.785 -3.877 2.425 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.276 -3.752 0.979 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.995 -2.364 0.402 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.114 -5.258 2.972 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.994 -5.499 3.782 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.318 -6.229 2.468 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.349 -5.914 1.831 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.015 3.186 -1.858 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -6.626 3.181 -1.530 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.180 0.333 0.779 0.00 0.00 +0.086 C ATOM 29 C LIG 1 1.892 1.177 1.841 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.985 0.154 -0.527 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 3.373 -0.505 -0.371 0.00 0.00 -0.009 C ATOM 32 C LIG 1 4.091 -0.517 -1.734 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.458 -1.190 -1.657 0.00 0.00 +0.032 C ATOM 34 C LIG 1 5.356 -2.615 -1.106 0.00 0.00 +0.127 C ATOM 35 C LIG 1 4.659 -2.601 0.256 0.00 0.00 +0.032 C ATOM 36 C LIG 1 3.290 -1.931 0.197 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 6.659 -3.155 -0.910 0.00 0.00 -0.288 OA BRANCH 37 38 ATOM 38 C LIG 1 7.091 -3.932 -2.010 0.00 0.00 +0.525 C ATOM 39 F LIG 1 7.047 -3.215 -3.148 0.00 0.00 -0.144 F ATOM 40 F LIG 1 8.358 -4.334 -1.794 0.00 0.00 -0.144 F ATOM 41 F LIG 1 6.304 -5.019 -2.137 0.00 0.00 -0.144 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 9