REMARK Name = BDB025802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.450 -0.213 0.443 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.798 0.896 -0.152 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.538 0.800 -0.562 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.270 -0.390 -0.392 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.602 -1.472 0.200 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.245 -2.633 0.398 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.729 -1.393 0.610 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.055 -1.823 4.031 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.672 -1.717 2.549 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.752 -2.179 1.631 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.020 -1.475 1.838 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.243 -2.071 0.233 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.235 -2.601 -0.808 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.764 -0.645 -0.157 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.802 -0.070 0.811 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.128 -0.293 2.239 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.674 -0.487 -0.818 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.211 -1.588 -1.454 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.497 -1.697 -1.859 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.318 -0.663 -1.625 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.898 0.455 -1.013 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.603 0.517 -0.628 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.629 -0.735 -2.051 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.546 0.294 -1.558 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.956 0.031 -2.109 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.497 -1.244 -1.727 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.491 -2.244 -1.496 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.213 -2.050 -2.329 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.583 2.067 -0.266 0.00 0.00 -0.279 N ATOM 30 H LIG 1 -2.514 1.925 0.122 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.263 3.259 -0.882 0.00 0.00 +0.257 C ATOM 32 O LIG 1 -0.221 3.461 -1.498 0.00 0.00 -0.269 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.298 4.271 -0.776 0.00 0.00 +0.105 A ATOM 34 C LIG 1 -3.055 4.679 0.315 0.00 0.00 +0.163 A ATOM 35 N LIG 1 -3.987 5.684 0.018 0.00 0.00 -0.243 NA ATOM 36 C LIG 1 -3.878 6.042 -1.241 0.00 0.00 +0.157 A ATOM 37 S LIG 1 -2.698 5.213 -2.157 0.00 0.00 -0.070 S BRANCH 34 38 ATOM 38 C LIG 1 -2.933 4.148 1.712 0.00 0.00 +0.435 C ATOM 39 F LIG 1 -3.573 4.907 2.636 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -3.456 2.896 1.801 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -1.637 4.056 2.110 0.00 0.00 -0.164 F ENDBRANCH 34 38 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6