REMARK Name = BDB054380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.868 0.564 2.283 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.093 0.978 0.854 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.331 0.757 0.224 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -2.500 1.137 -1.109 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.456 1.752 -1.809 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.228 1.978 -1.190 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.053 1.598 0.142 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -3.269 0.117 0.986 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.678 0.246 0.735 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -5.141 1.708 0.678 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.348 -0.414 1.953 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -5.141 -0.566 -0.485 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -6.141 -0.330 -1.147 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -4.321 -1.613 -0.761 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -3.551 -1.623 -0.151 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 1.120 2.729 -2.077 0.00 0.00 -0.118 S BRANCH 16 17 ATOM 17 C LIG 1 1.623 1.324 -3.134 0.00 0.00 +0.138 C BRANCH 17 18 ATOM 18 C LIG 1 2.159 0.178 -2.345 0.00 0.00 +0.109 A ATOM 19 S LIG 1 1.277 -1.283 -2.162 0.00 0.00 +0.030 S ATOM 20 N LIG 1 2.452 -1.995 -1.220 0.00 0.00 -0.189 NA ATOM 21 C LIG 1 3.464 -1.123 -1.125 0.00 0.00 +0.170 A ATOM 22 N LIG 1 3.324 0.126 -1.730 0.00 0.00 -0.222 NA BRANCH 21 23 ATOM 23 C LIG 1 4.664 -1.433 -0.353 0.00 0.00 +0.038 A ATOM 24 C LIG 1 5.961 -1.200 -0.839 0.00 0.00 +0.053 A ATOM 25 CL LIG 1 6.275 -0.596 -2.432 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 7.078 -1.497 -0.048 0.00 0.00 +0.040 A ATOM 27 C LIG 1 6.905 -2.032 1.226 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 8.280 -2.397 2.193 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 5.628 -2.281 1.720 0.00 0.00 +0.021 A ATOM 30 C LIG 1 4.513 -1.985 0.933 0.00 0.00 +0.014 A ENDBRANCH 21 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8