REMARK Name = BDB009920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.746 -0.059 -0.116 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.525 -0.808 -0.309 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.565 0.040 -1.099 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.568 1.533 -0.719 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.710 1.924 0.497 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.366 1.553 1.838 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.675 1.245 0.391 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.679 1.852 0.768 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.384 -2.191 -0.960 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.697 -3.343 -0.217 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.595 -4.613 -0.792 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.183 -4.744 -2.115 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.055 -6.308 -2.821 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.128 -3.617 -2.870 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.026 -2.347 -2.298 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.974 -0.549 -1.075 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.683 -0.737 0.121 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.965 -1.292 0.104 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.812 -1.522 1.585 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.561 -1.664 -1.097 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.871 -1.479 -2.292 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.589 -0.925 -2.281 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.039 -0.789 -0.047 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 3.213 0.005 -0.595 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.268 0.365 -2.061 0.00 0.00 +0.006 C ATOM 26 C LIG 1 4.229 -0.647 -1.505 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.355 -1.588 1.216 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 2.321 -0.826 2.812 0.00 0.00 -0.030 S ATOM 29 O LIG 1 1.053 -0.142 2.974 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.659 -1.880 3.757 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 5.015 -0.226 2.666 0.00 0.00 +0.028 C ATOM 32 C LIG 1 3.643 0.372 2.905 0.00 0.00 +0.162 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -0.444 3.462 0.488 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -1.647 4.388 0.561 0.00 0.00 +0.159 C ATOM 35 O LIG 1 -2.815 4.000 0.552 0.00 0.00 -0.295 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.334 5.878 0.661 0.00 0.00 +0.230 C BRANCH 36 37 ATOM 37 O LIG 1 -2.500 6.672 0.505 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 -3.257 6.090 0.725 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11