REMARK Name = BDB026107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 -1.182 -0.218 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.308 -0.173 0.616 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.008 -0.269 1.076 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.802 -1.358 0.699 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.266 -2.333 -0.141 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.000 -3.393 -0.514 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.052 -2.254 -0.593 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.561 -3.583 1.157 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.615 -3.060 0.070 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.164 -3.222 -1.307 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.446 -2.544 -1.505 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.113 -2.781 -2.268 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.533 -2.938 -3.735 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.568 -1.343 -2.018 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.217 -1.061 -0.606 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.166 -1.609 0.398 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.172 -1.453 1.154 0.00 0.00 +0.082 A ATOM 18 N LIG 1 4.227 -1.372 0.267 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 5.376 -1.432 0.916 0.00 0.00 +0.164 A ATOM 20 S LIG 1 5.229 -1.657 2.621 0.00 0.00 -0.071 S ATOM 21 C LIG 1 3.522 -1.607 2.479 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.716 -1.351 0.311 0.00 0.00 +0.272 C ATOM 23 N LIG 1 6.874 -0.800 -0.978 0.00 0.00 -0.299 N ATOM 24 C LIG 1 8.210 -0.715 -1.546 0.00 0.00 +0.132 C ATOM 25 O LIG 1 7.719 -1.738 0.923 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 5.803 -0.210 -1.777 0.00 0.00 +0.111 C BRANCH 26 27 ATOM 27 C LIG 1 5.297 1.090 -1.217 0.00 0.00 +0.006 C ATOM 28 C LIG 1 6.136 2.023 -0.369 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.793 2.402 -1.780 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.152 0.926 0.893 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.049 0.845 0.418 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.873 2.047 1.632 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.153 2.313 2.243 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.995 3.025 1.613 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.172 2.904 2.455 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.120 3.857 2.385 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.993 5.011 1.454 0.00 0.00 +0.252 A ATOM 38 O LIG 1 -4.890 5.846 1.419 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.838 5.038 0.677 0.00 0.00 -0.318 N ATOM 40 C LIG 1 -2.631 6.141 -0.251 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -1.859 4.064 0.775 0.00 0.00 +0.102 A BRANCH 35 42 ATOM 42 C LIG 1 -3.287 1.729 3.373 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.382 1.805 4.174 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.218 1.593 4.191 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.411 0.571 2.674 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8