REMARK Name = BDB058065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.689 -2.452 0.011 0.00 0.00 +0.173 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.291 -2.388 -0.623 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -0.118 -1.583 -1.725 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.218 -1.205 -2.172 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.007 -0.775 -3.622 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.394 -0.168 -3.598 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.145 -1.039 -2.598 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.652 -3.016 -0.128 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 1.707 -0.023 -1.305 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.005 0.363 -1.529 0.00 0.00 -0.302 N ATOM 11 H LIG 1 3.596 -0.120 -2.200 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 0.985 0.560 -0.497 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 3.584 1.518 -0.844 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 4.809 1.952 -1.665 0.00 0.00 +0.231 C ATOM 15 O LIG 1 5.340 1.227 -2.505 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 5.300 3.198 -1.415 0.00 0.00 -0.328 N ATOM 17 H LIG 1 4.895 3.823 -0.729 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 6.102 3.516 -1.943 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 3.976 1.174 0.604 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 4.092 2.389 1.495 0.00 0.00 -0.045 A ATOM 21 C LIG 1 2.942 3.103 1.863 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.044 4.235 2.671 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.292 4.660 3.123 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.440 3.952 2.769 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.341 2.819 1.961 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -3.191 -4.352 0.543 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.925 -3.861 0.333 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.108 -4.406 0.588 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -4.188 -3.635 0.447 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.267 -5.838 0.986 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -2.463 -6.749 0.061 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -4.981 -7.229 2.013 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -4.684 -6.262 0.967 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.260 -5.424 1.107 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 -1.709 -1.583 1.296 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 N LIG 1 -1.482 -0.143 1.146 0.00 0.00 -0.310 NA ATOM 37 H LIG 1 -0.684 0.047 0.523 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -2.661 0.588 0.697 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 C LIG 1 -2.312 2.016 0.329 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -1.541 2.809 1.196 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -1.198 4.116 0.851 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -1.637 4.635 -0.366 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -2.433 3.879 -1.228 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -2.768 2.571 -0.877 0.00 0.00 +0.007 A BRANCH 42 45 ATOM 45 S LIG 1 -1.218 6.293 -0.805 0.00 0.00 +0.147 S ATOM 46 F LIG 1 -2.367 6.810 -1.777 0.00 0.00 -0.056 F ATOM 47 O LIG 1 -0.015 6.241 -1.611 0.00 0.00 -0.138 OA ATOM 48 O LIG 1 -1.323 7.115 0.383 0.00 0.00 -0.138 OA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14