REMARK Name = BDB038991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.211 1.210 -0.462 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.253 0.217 -0.560 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.862 0.476 -0.195 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.898 -0.625 -0.556 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.329 -1.825 -1.165 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.408 -2.823 -1.509 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.043 -2.682 -1.238 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.626 -1.498 -0.616 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.610 -1.022 -0.198 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -0.411 0.242 0.333 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.870 0.558 0.304 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.789 -2.007 -1.502 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.522 -0.490 -0.282 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.682 -1.172 -0.589 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.416 1.015 -0.569 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.465 1.155 0.905 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.325 2.574 0.312 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.912 3.632 1.238 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.176 3.681 2.584 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.588 2.320 3.000 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.402 1.152 2.446 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.122 4.220 3.646 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.748 3.535 4.440 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.239 5.568 3.611 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.694 5.995 2.923 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.624 3.492 -0.129 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.668 2.438 -0.231 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.859 -1.784 -0.330 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -2.814 -1.155 -1.363 0.00 0.00 +0.062 C BRANCH 29 30 ATOM 30 C LIG 1 -3.832 -2.140 -1.895 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -5.110 -2.220 -1.323 0.00 0.00 +0.045 A ATOM 32 C LIG 1 -6.034 -3.141 -1.809 0.00 0.00 +0.159 A ATOM 33 F LIG 1 -7.250 -3.210 -1.249 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -5.700 -3.985 -2.860 0.00 0.00 +0.158 A ATOM 35 F LIG 1 -6.590 -4.872 -3.325 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -4.437 -3.919 -3.440 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -3.503 -2.999 -2.958 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.483 -2.151 1.031 0.00 0.00 +0.181 C BRANCH 38 39 ATOM 39 O LIG 1 -3.429 -1.192 1.484 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -3.716 -1.465 2.374 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 9 28 TORSDOF 9