REMARK Name = BDB054414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.704 -0.543 -0.747 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.907 -1.643 -1.095 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.399 -1.763 -0.603 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.923 -0.787 0.243 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.134 0.316 0.581 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.168 0.441 0.092 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.123 -0.421 -1.251 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 N LIG 1 4.119 -0.527 -0.185 0.00 0.00 -0.252 N ATOM 9 C LIG 1 5.293 0.210 -0.338 0.00 0.00 +0.409 C ATOM 10 O LIG 1 5.447 1.065 -1.203 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 C LIG 1 4.088 -1.701 0.696 0.00 0.00 +0.231 C BRANCH 11 13 ATOM 12 O LIG 1 4.906 -3.082 -1.155 0.00 0.00 -0.249 OA ATOM 13 C LIG 1 4.623 -2.971 0.030 0.00 0.00 +0.322 C BRANCH 13 14 ATOM 14 O LIG 1 4.736 -4.016 0.891 0.00 0.00 -0.480 OA ATOM 15 H LIG 1 4.486 -3.814 1.814 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 O LIG 1 6.256 -0.130 0.610 0.00 0.00 -0.411 OA BRANCH 16 17 ATOM 17 C LIG 1 7.479 0.543 0.506 0.00 0.00 +0.133 A ATOM 18 C LIG 1 8.341 0.290 -0.563 0.00 0.00 +0.050 A ATOM 19 C LIG 1 9.579 0.935 -0.608 0.00 0.00 +0.049 A ATOM 20 C LIG 1 9.937 1.806 0.422 0.00 0.00 +0.117 A ATOM 21 C LIG 1 9.082 2.039 1.497 0.00 0.00 +0.049 A ATOM 22 C LIG 1 7.844 1.399 1.546 0.00 0.00 +0.050 A BRANCH 20 23 ATOM 23 O LIG 1 11.137 2.457 0.416 0.00 0.00 -0.507 OA ATOM 24 H LIG 1 11.609 2.230 -0.404 0.00 0.00 +0.292 HD ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 -2.173 -0.771 0.794 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.050 -1.881 0.574 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 -3.849 -1.721 -0.720 0.00 0.00 +0.100 C BRANCH 27 28 ATOM 28 C LIG 1 -4.832 -0.609 -0.636 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -4.677 0.727 -0.940 0.00 0.00 +0.154 A ATOM 30 O LIG 1 -5.867 1.355 -0.684 0.00 0.00 -0.438 OA ATOM 31 C LIG 1 -6.691 0.354 -0.235 0.00 0.00 +0.228 A ATOM 32 N LIG 1 -6.115 -0.834 -0.188 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 -8.057 0.731 0.121 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -8.957 -0.256 0.553 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -10.270 0.072 0.900 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -10.701 1.395 0.818 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.820 2.388 0.392 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.506 2.058 0.047 0.00 0.00 +0.013 A ENDBRANCH 31 33 BRANCH 29 39 ATOM 39 C LIG 1 -3.567 1.560 -1.441 0.00 0.00 +0.232 C BRANCH 39 40 ATOM 40 O LIG 1 -4.034 2.268 -2.586 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 -4.887 2.661 -2.331 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 15