REMARK Name = BDB009808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.675 3.301 -0.349 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.208 2.414 -1.520 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.726 2.061 -1.252 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.160 2.823 -1.650 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.424 0.919 -0.473 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.250 -0.273 -0.786 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.782 -0.001 -0.740 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.083 1.157 -1.704 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.890 -1.641 -0.201 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.971 -1.951 1.163 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.658 -3.230 1.638 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.275 -4.228 0.750 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.120 -5.795 1.333 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.207 -3.959 -0.612 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.519 -2.680 -1.082 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.510 0.169 0.588 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.853 -0.249 0.671 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.578 -0.111 1.857 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.213 -0.641 1.926 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.986 0.451 2.982 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.663 0.878 2.917 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.937 0.739 1.729 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.035 0.793 -0.170 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.302 0.253 1.216 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.290 0.951 2.126 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.826 0.993 2.445 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.839 0.063 -1.277 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.296 0.217 -1.083 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 3.634 1.174 -0.960 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.310 -0.656 -2.094 0.00 0.00 +0.034 S ATOM 31 O LIG 1 3.600 -0.868 -3.338 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.577 0.042 -2.078 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.500 -2.247 -1.276 0.00 0.00 +0.221 C BRANCH 33 34 ATOM 34 C LIG 1 4.852 -2.088 0.173 0.00 0.00 -0.007 A ATOM 35 C LIG 1 3.933 -2.417 1.165 0.00 0.00 +0.116 A ATOM 36 N LIG 1 4.174 -2.317 2.491 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 5.396 -1.873 2.853 0.00 0.00 +0.111 A ATOM 38 C LIG 1 6.386 -1.526 1.950 0.00 0.00 +0.020 A ATOM 39 C LIG 1 6.108 -1.641 0.591 0.00 0.00 +0.008 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -2.229 3.264 -2.830 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -3.577 3.793 -3.267 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -4.651 3.530 -2.753 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.478 4.608 -4.344 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -2.562 4.749 -4.653 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12