REMARK Name = BDB047048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.142 -4.115 1.607 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.512 -2.919 1.971 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.919 -1.688 1.410 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.492 -0.338 1.590 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -2.332 0.456 0.818 0.00 0.00 +0.028 A ATOM 6 N LIG 1 -3.114 -0.377 0.015 0.00 0.00 -0.280 N ATOM 7 C LIG 1 -3.922 0.007 -1.086 0.00 0.00 +0.263 C ATOM 8 O LIG 1 -4.917 -0.671 -1.341 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.450 1.946 0.828 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -2.958 -1.686 0.479 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -3.595 -2.885 0.102 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.177 -4.089 0.681 0.00 0.00 +0.048 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -3.629 1.150 -1.987 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.690 1.917 -2.484 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -4.435 2.977 -3.359 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.125 3.253 -3.749 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -2.812 4.547 -4.836 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -2.066 2.477 -3.276 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -2.317 1.416 -2.401 0.00 0.00 +0.015 A ENDBRANCH 7 13 BRANCH 1 21 ATOM 20 C LIG 1 -2.259 -6.471 1.906 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.645 -5.229 2.229 0.00 0.00 -0.495 OA ENDBRANCH 1 21 BRANCH 4 22 ATOM 22 C LIG 1 -0.398 0.119 2.510 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 0.750 0.547 1.623 0.00 0.00 -0.043 A ATOM 24 C LIG 1 1.500 -0.396 0.902 0.00 0.00 +0.007 A ATOM 25 C LIG 1 2.553 0.006 0.074 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.885 1.354 -0.021 0.00 0.00 +0.122 A ATOM 27 C LIG 1 2.136 2.302 0.674 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.084 1.904 1.501 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 3.878 1.841 -0.821 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 5.211 1.326 -0.643 0.00 0.00 +0.200 C ATOM 31 C LIG 1 5.609 1.192 0.838 0.00 0.00 +0.067 C ATOM 32 C LIG 1 6.111 2.399 -1.282 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 5.478 0.031 -1.433 0.00 0.00 +0.348 C ATOM 34 O LIG 1 4.793 -0.446 -2.326 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.632 -0.584 -1.094 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.670 -1.352 -1.704 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8