REMARK Name = BDB043782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.626 0.803 1.428 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.539 1.575 1.314 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.776 0.963 1.107 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.846 -0.429 1.014 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.697 -1.215 1.143 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.536 -0.595 1.346 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -3.421 -1.220 0.739 0.00 0.00 +0.076 S ATOM 8 O LIG 1 -3.337 -2.533 1.339 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -4.438 -0.258 1.102 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -3.375 -1.371 -0.921 0.00 0.00 -0.169 N ATOM 11 H LIG 1 -2.571 -0.974 -1.384 0.00 0.00 +0.178 HD ATOM 12 C LIG 1 -4.422 -1.910 -1.649 0.00 0.00 +0.319 C ATOM 13 N LIG 1 -4.153 -1.935 -2.990 0.00 0.00 -0.295 N ATOM 14 H LIG 1 -3.201 -1.775 -3.277 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 -5.456 -2.321 -1.153 0.00 0.00 -0.251 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.052 -2.585 -3.933 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -4.881 -1.983 -5.337 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -5.281 -2.936 -6.467 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -6.334 -3.940 -6.021 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.837 -4.809 -4.865 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -4.833 -4.100 -3.952 0.00 0.00 +0.022 C ENDBRANCH 13 16 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 1.962 1.462 1.671 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 2.368 1.403 3.146 0.00 0.00 +0.109 C BRANCH 23 25 ATOM 24 C LIG 1 4.841 1.492 3.075 0.00 0.00 +0.248 C ATOM 25 N LIG 1 3.632 2.066 3.393 0.00 0.00 -0.311 N ATOM 26 H LIG 1 3.634 3.002 3.786 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 4.916 0.379 2.562 0.00 0.00 -0.270 OA BRANCH 24 29 ATOM 28 C LIG 1 6.119 3.581 3.907 0.00 0.00 +0.132 A ATOM 29 C LIG 1 6.089 2.273 3.370 0.00 0.00 +0.080 A ATOM 30 C LIG 1 7.301 1.619 3.076 0.00 0.00 +0.036 A ATOM 31 C LIG 1 8.520 2.247 3.310 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 9.991 1.434 2.946 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 8.554 3.531 3.838 0.00 0.00 +0.023 A ATOM 34 C LIG 1 7.360 4.195 4.134 0.00 0.00 +0.048 A BRANCH 28 36 ATOM 35 C LIG 1 4.946 5.494 4.754 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.920 4.193 4.176 0.00 0.00 -0.494 OA ENDBRANCH 28 36 ENDBRANCH 24 29 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8