REMARK Name = BDB015504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.597 -0.499 0.398 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -0.645 0.448 1.356 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -1.861 0.905 1.703 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -3.024 0.469 1.208 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -2.920 -0.486 0.282 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -1.737 -0.990 -0.198 0.00 0.00 +0.073 A ENDROOT BRANCH 1 13 ATOM 7 N LIG 1 3.070 -0.478 -0.316 0.00 0.00 -0.311 N ATOM 8 C LIG 1 3.387 -1.755 -0.775 0.00 0.00 +0.254 A ATOM 9 O LIG 1 4.508 -2.084 -1.156 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 2.263 -2.744 -0.782 0.00 0.00 +0.015 A ATOM 11 C LIG 1 2.597 -4.139 -1.202 0.00 0.00 +0.049 C ATOM 12 C LIG 1 1.036 -2.347 -0.408 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.751 -0.979 0.001 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.782 -0.114 0.043 0.00 0.00 +0.099 A BRANCH 7 15 ATOM 15 C LIG 1 4.130 0.527 -0.284 0.00 0.00 +0.166 C BRANCH 15 16 ATOM 16 C LIG 1 4.338 1.205 -1.638 0.00 0.00 +0.253 C BRANCH 16 17 ATOM 17 O LIG 1 5.361 2.203 -1.498 0.00 0.00 -0.463 OA BRANCH 17 19 ATOM 18 C LIG 1 6.684 3.921 -2.387 0.00 0.00 +0.136 C ATOM 19 C LIG 1 5.582 2.934 -2.624 0.00 0.00 +0.304 C ATOM 20 O LIG 1 4.973 2.818 -3.678 0.00 0.00 -0.251 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 13 BRANCH 5 21 ATOM 21 N LIG 1 -4.192 -0.852 -0.230 0.00 0.00 -0.203 N ATOM 22 H LIG 1 -4.866 -0.257 0.259 0.00 0.00 +0.175 HD BRANCH 21 23 ATOM 23 S LIG 1 -4.634 -2.467 0.008 0.00 0.00 +0.047 S ATOM 24 O LIG 1 -3.515 -3.318 -0.339 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -5.259 -2.540 1.310 0.00 0.00 -0.155 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.897 -2.678 -1.264 0.00 0.00 +0.145 C ATOM 27 C LIG 1 -7.058 -1.707 -1.080 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -6.399 -4.120 -1.260 0.00 0.00 +0.033 C ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 5 21 BRANCH 3 29 ATOM 29 O LIG 1 -1.969 1.871 2.696 0.00 0.00 -0.421 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.844 2.619 2.936 0.00 0.00 +0.167 A ATOM 31 C LIG 1 -0.304 3.469 1.965 0.00 0.00 +0.168 A ATOM 32 F LIG 1 -0.867 3.556 0.751 0.00 0.00 -0.202 F ATOM 33 C LIG 1 0.818 4.239 2.242 0.00 0.00 +0.080 A ATOM 34 C LIG 1 1.387 4.163 3.507 0.00 0.00 +0.126 A ATOM 35 F LIG 1 2.470 4.900 3.787 0.00 0.00 -0.205 F ATOM 36 C LIG 1 0.848 3.339 4.495 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -0.280 2.568 4.212 0.00 0.00 +0.052 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 10