REMARK Name = BDB055798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.129 1.779 -0.468 0.00 0.00 +0.132 A ATOM 2 C LIG 1 -1.502 0.915 0.566 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.715 -0.206 0.843 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.413 -0.483 0.066 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.765 0.351 -0.998 0.00 0.00 +0.050 A ATOM 6 C LIG 1 0.005 1.502 -1.243 0.00 0.00 +0.055 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.498 4.023 -2.206 0.00 0.00 +0.200 C ATOM 8 S LIG 1 -2.136 3.208 -0.772 0.00 0.00 -0.002 S ATOM 9 O LIG 1 -1.929 4.103 0.349 0.00 0.00 -0.170 OA ATOM 10 O LIG 1 -3.453 2.715 -1.128 0.00 0.00 -0.170 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 N LIG 1 1.954 0.186 -1.770 0.00 0.00 -0.216 N ATOM 12 H LIG 1 2.112 0.798 -2.571 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 2.703 -1.305 -2.021 0.00 0.00 +0.074 S ATOM 14 O LIG 1 1.678 -2.324 -2.010 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 3.570 -1.090 -3.160 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 3.767 -1.536 -0.622 0.00 0.00 +0.127 A ATOM 17 C LIG 1 4.363 -2.782 -0.394 0.00 0.00 +0.069 A ATOM 18 CL LIG 1 4.175 -4.141 -1.441 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 5.189 -2.962 0.723 0.00 0.00 +0.042 A ATOM 20 C LIG 1 5.422 -1.903 1.597 0.00 0.00 +0.042 A ATOM 21 CL LIG 1 6.437 -2.131 2.966 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 4.845 -0.657 1.366 0.00 0.00 +0.022 A ATOM 23 C LIG 1 4.021 -0.469 0.255 0.00 0.00 +0.032 A ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 2 24 ATOM 24 O LIG 1 -2.577 1.223 1.367 0.00 0.00 -0.453 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.551 0.265 1.497 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -4.103 -0.424 0.418 0.00 0.00 +0.069 A ATOM 27 C LIG 1 -5.108 -1.354 0.659 0.00 0.00 +0.063 A ATOM 28 CL LIG 1 -5.810 -2.235 -0.636 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -5.531 -1.554 1.966 0.00 0.00 +0.131 A ATOM 30 N LIG 1 -5.027 -0.886 3.033 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -4.057 0.021 2.768 0.00 0.00 +0.157 A ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 6