REMARK Name = BDB022749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.701 -0.045 -1.619 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -2.028 -0.470 -0.293 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -0.988 -1.319 0.044 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.123 -1.329 -1.006 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.549 -0.590 -2.047 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.149 -0.183 0.592 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -3.921 0.902 0.253 0.00 0.00 -0.306 N ATOM 8 H LIG 1 -3.533 1.543 -0.437 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.376 -0.866 1.586 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.928 1.430 1.149 0.00 0.00 +0.161 C BRANCH 10 11 ATOM 11 C LIG 1 -6.169 0.570 1.291 0.00 0.00 +0.076 A ATOM 12 C LIG 1 -6.888 0.093 0.188 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -8.021 -0.699 0.412 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -8.411 -0.984 1.714 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 -9.793 -1.952 2.020 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -7.666 -0.457 2.753 0.00 0.00 +0.131 A ATOM 17 N LIG 1 -6.572 0.321 2.570 0.00 0.00 -0.256 NA BRANCH 12 18 ATOM 18 C LIG 1 -6.516 0.408 -1.158 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -6.239 0.673 -2.254 0.00 0.00 -0.191 NA ENDBRANCH 12 18 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 20 ATOM 20 C LIG 1 -2.470 0.842 -2.552 0.00 0.00 +0.217 C BRANCH 20 22 ATOM 21 C LIG 1 -3.384 2.988 -2.883 0.00 0.00 +0.194 C ATOM 22 O LIG 1 -2.837 2.084 -1.928 0.00 0.00 -0.377 OA ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 4 23 ATOM 23 C LIG 1 1.115 -2.091 -1.106 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 C LIG 1 2.232 -1.445 -0.324 0.00 0.00 -0.026 A ATOM 25 C LIG 1 2.679 -2.003 0.881 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.712 -1.399 1.603 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.314 -0.223 1.136 0.00 0.00 -0.028 A ATOM 28 C LIG 1 3.866 0.335 -0.069 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.834 -0.269 -0.790 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.437 0.433 1.909 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 N LIG 1 6.746 0.204 1.302 0.00 0.00 -0.311 N ATOM 32 C LIG 1 7.303 1.212 0.515 0.00 0.00 +0.252 A ATOM 33 O LIG 1 6.786 2.305 0.298 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 8.630 0.909 -0.089 0.00 0.00 +0.070 A ATOM 35 C LIG 1 9.218 -0.274 0.126 0.00 0.00 +0.007 A ATOM 36 C LIG 1 8.573 -1.270 0.942 0.00 0.00 +0.018 A ATOM 37 C LIG 1 7.382 -1.013 1.495 0.00 0.00 +0.089 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10