REMARK Name = BDB009566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.530 -0.211 0.618 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.224 0.725 -0.296 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.466 0.150 -1.034 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.266 -0.769 -0.105 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.386 -1.880 0.458 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -1.092 -1.387 1.096 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.518 -2.096 1.924 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.576 2.050 0.387 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.180 2.104 1.652 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.501 3.330 2.241 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.226 4.516 1.567 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.622 6.024 2.292 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.635 4.487 0.308 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.313 3.261 -0.281 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.170 -0.527 -2.374 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.978 -1.218 -2.639 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -0.764 -1.823 -3.879 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.712 -2.661 -4.168 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.731 -1.756 -4.876 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.925 -1.082 -4.629 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.143 -0.476 -3.389 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.837 0.189 1.076 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 1.987 1.372 3.046 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.906 0.394 2.607 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.909 -0.818 0.547 0.00 0.00 +0.107 C BRANCH 25 26 ATOM 26 N LIG 1 3.315 -0.351 0.551 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 3.514 0.817 -0.328 0.00 0.00 +0.107 C ATOM 28 C LIG 1 4.967 1.056 -0.699 0.00 0.00 +0.181 C ATOM 29 S LIG 1 5.522 -0.263 -1.754 0.00 0.00 -0.029 S ATOM 30 O LIG 1 6.929 -0.487 -1.479 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 5.067 0.027 -3.101 0.00 0.00 -0.174 OA ATOM 32 C LIG 1 4.608 -1.670 -1.162 0.00 0.00 +0.181 C ATOM 33 C LIG 1 4.252 -1.464 0.298 0.00 0.00 +0.107 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -3.160 -2.832 1.385 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -3.351 -2.393 2.813 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -3.568 -3.140 3.755 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.366 -1.063 3.002 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.497 -0.987 3.972 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9