REMARK Name = BDB009569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.120 0.001 -0.645 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.528 1.005 0.366 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.034 0.955 0.756 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.485 -0.489 0.993 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.167 -1.384 -0.198 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.771 -1.215 -0.775 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.282 -2.155 -1.409 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.363 0.985 1.613 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.910 2.195 2.080 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.723 2.225 3.216 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.993 1.047 3.905 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 2.999 1.083 5.299 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.455 -0.159 3.469 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.644 -0.189 2.330 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.984 1.677 -0.202 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.150 2.263 0.326 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.057 2.924 -0.505 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.471 3.634 0.170 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.827 3.009 -1.873 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.683 2.428 -2.413 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.770 1.767 -1.586 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.211 0.117 -1.332 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 2.691 1.701 -2.731 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.543 1.570 -1.741 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.338 -0.571 -0.514 0.00 0.00 +0.128 C BRANCH 25 26 ATOM 26 N LIG 1 3.403 -1.100 -1.378 0.00 0.00 -0.193 NA ATOM 27 H LIG 1 4.210 -0.512 -1.580 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 3.740 -2.740 -1.388 0.00 0.00 +0.027 S ATOM 29 O LIG 1 4.864 -2.896 -2.285 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 2.504 -3.461 -1.577 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 4.322 -3.021 0.273 0.00 0.00 +0.214 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -2.413 -2.871 0.108 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -1.422 -3.434 1.100 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -1.644 -3.497 2.301 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.239 -3.810 0.572 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.124 -3.607 -0.393 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10