REMARK Name = BDB063269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.194 -1.259 -1.159 0.00 0.00 +0.010 C ATOM 2 C LIG 1 0.143 -0.464 -1.147 0.00 0.00 -0.002 C ATOM 3 C LIG 1 -0.198 1.020 -1.353 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.161 1.553 -0.295 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -2.378 0.737 -0.238 0.00 0.00 -0.309 N ATOM 6 C LIG 1 -2.176 -0.719 -0.105 0.00 0.00 +0.110 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.475 1.233 0.428 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -3.890 2.918 0.472 0.00 0.00 -0.052 S ATOM 9 C LIG 1 -5.289 2.582 1.405 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -5.361 1.208 1.624 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -6.440 0.693 2.373 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -7.413 1.564 2.877 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -7.315 2.933 2.642 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 -8.524 3.989 3.268 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -6.256 3.471 1.905 0.00 0.00 +0.037 A ATOM 16 N LIG 1 -4.338 0.468 1.068 0.00 0.00 -0.225 NA ENDBRANCH 5 7 BRANCH 1 17 ATOM 17 C LIG 1 -0.962 -2.786 -1.039 0.00 0.00 +0.008 C BRANCH 17 19 ATOM 18 C LIG 1 -1.826 -4.861 -2.193 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -2.211 -3.644 -1.343 0.00 0.00 -0.017 C ATOM 20 C LIG 1 -2.887 -4.131 -0.059 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 21 ATOM 21 C LIG 1 1.007 -0.722 0.114 0.00 0.00 +0.045 C BRANCH 21 22 ATOM 22 C LIG 1 2.356 0.005 0.131 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 3.101 -0.377 -1.031 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 4.201 0.420 -1.215 0.00 0.00 +0.139 A ATOM 25 C LIG 1 4.299 1.214 -2.362 0.00 0.00 +0.083 A ATOM 26 CL LIG 1 3.036 1.262 -3.539 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 5.431 2.004 -2.567 0.00 0.00 +0.024 A ATOM 28 C LIG 1 6.477 1.985 -1.639 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.404 1.167 -0.502 0.00 0.00 -0.033 A ATOM 30 C LIG 1 5.259 0.381 -0.300 0.00 0.00 +0.051 A BRANCH 29 31 ATOM 31 C LIG 1 7.535 1.141 0.502 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 7.279 1.984 1.730 0.00 0.00 +0.309 C ATOM 33 O LIG 1 6.275 2.615 2.017 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 8.336 1.978 2.572 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 8.050 2.549 3.315 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 10