REMARK Name = BDB055450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.474 -0.738 -0.496 0.00 0.00 -0.200 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.767 -0.215 -0.886 0.00 0.00 +0.087 A ATOM 3 C LIG 1 -3.735 -0.968 -1.560 0.00 0.00 +0.149 A ATOM 4 F LIG 1 -3.530 -2.265 -1.830 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -4.933 -0.393 -1.958 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -5.160 0.955 -1.700 0.00 0.00 +0.134 A ATOM 7 F LIG 1 -6.325 1.485 -2.104 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -4.205 1.758 -1.052 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.003 1.145 -0.652 0.00 0.00 +0.039 A BRANCH 8 10 ATOM 10 C LIG 1 -4.435 3.192 -0.804 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -3.486 4.153 -1.197 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -3.694 5.515 -0.957 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -4.858 5.934 -0.320 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -5.116 7.609 -0.022 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -5.814 5.005 0.076 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -5.603 3.643 -0.165 0.00 0.00 +0.010 A ENDBRANCH 8 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.384 -0.825 -1.839 0.00 0.00 +0.075 S ATOM 18 O LIG 1 -0.455 0.417 -2.581 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -0.609 -2.107 -2.474 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 1.225 -0.831 -1.040 0.00 0.00 +0.112 A ATOM 21 C LIG 1 2.289 -1.660 -1.463 0.00 0.00 -0.017 A ATOM 22 C LIG 1 2.182 -2.507 -2.706 0.00 0.00 +0.046 C ATOM 23 C LIG 1 3.475 -1.691 -0.679 0.00 0.00 -0.004 A ATOM 24 C LIG 1 4.612 -2.623 -1.019 0.00 0.00 +0.048 C ATOM 25 C LIG 1 3.608 -0.804 0.406 0.00 0.00 +0.125 A ATOM 26 C LIG 1 2.559 0.032 0.788 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.372 0.021 0.068 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 4.763 -0.817 1.144 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 5.489 0.419 1.074 0.00 0.00 +0.278 C ATOM 30 C LIG 1 5.783 0.856 2.504 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 6.798 0.222 0.312 0.00 0.00 +0.346 C ATOM 32 O LIG 1 7.232 -0.807 -0.180 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 7.500 1.370 0.179 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 8.290 1.099 -0.335 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -1.488 -1.964 0.364 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -1.884 -1.581 1.794 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 -0.528 -3.369 3.011 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -1.904 -2.772 2.754 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11