REMARK Name = BDB026764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.001 1.407 0.346 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.194 0.068 -0.266 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.145 -0.733 -0.247 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.577 -0.915 1.105 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.734 0.311 1.802 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.048 1.598 1.251 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.392 2.719 1.627 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.372 -0.692 0.350 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -3.183 -1.489 -0.480 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.261 -2.209 0.042 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.544 -2.139 1.402 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.872 -3.022 2.047 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.759 -1.356 2.242 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.679 -0.637 1.719 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.102 -2.060 -0.983 0.00 0.00 -0.017 A ATOM 16 C LIG 1 0.061 -3.284 -0.297 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.008 -4.493 -0.996 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.002 -4.488 -2.387 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.073 -5.975 -3.250 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.046 -3.285 -3.087 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.099 -2.076 -2.389 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.575 2.612 -0.313 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -0.806 2.976 -1.602 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -1.067 3.889 -2.370 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 0.252 2.181 -1.880 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 0.631 2.588 -2.688 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -3.087 2.489 -0.593 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -3.593 4.980 -0.991 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.905 3.726 -0.194 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.227 0.545 2.141 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 C LIG 1 3.156 0.492 0.941 0.00 0.00 -0.019 A ATOM 32 C LIG 1 3.930 -0.629 0.561 0.00 0.00 +0.094 A ATOM 33 C LIG 1 4.678 -0.600 -0.628 0.00 0.00 +0.065 A ATOM 34 C LIG 1 4.691 0.543 -1.414 0.00 0.00 +0.125 A ATOM 35 F LIG 1 5.413 0.564 -2.541 0.00 0.00 -0.205 F ATOM 36 C LIG 1 3.978 1.670 -1.041 0.00 0.00 +0.039 A ATOM 37 C LIG 1 3.217 1.644 0.128 0.00 0.00 +0.008 A BRANCH 32 38 ATOM 38 S LIG 1 4.078 -2.122 1.543 0.00 0.00 -0.006 S ATOM 39 O LIG 1 2.806 -2.423 2.165 0.00 0.00 -0.170 OA ATOM 40 O LIG 1 4.742 -3.120 0.725 0.00 0.00 -0.170 OA ATOM 41 C LIG 1 5.221 -1.649 2.816 0.00 0.00 +0.200 C ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10