REMARK Name = BDB005904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.061 1.427 0.459 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.795 0.315 -0.334 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.861 -0.576 -0.169 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.747 0.108 0.657 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.969 -0.449 1.035 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.232 -1.709 0.541 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.383 -2.392 -0.260 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.187 -1.861 -0.628 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.258 1.327 1.008 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.496 -2.412 0.864 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.294 -2.000 1.864 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -6.174 -1.261 2.533 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.328 -2.853 1.911 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.246 -2.810 2.714 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.177 -3.780 0.914 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.951 -3.457 0.252 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.373 -2.721 -1.466 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.544 -2.767 -2.856 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.750 -3.614 -3.623 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.925 -3.666 -5.329 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.192 -4.402 -2.979 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.381 -4.401 -1.639 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.422 -3.581 -0.917 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 2 24 ATOM 24 C LIG 1 0.327 0.114 -1.262 0.00 0.00 +0.089 C ATOM 25 C LIG 1 0.650 1.316 -2.163 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 1.556 -0.594 -0.618 0.00 0.00 +0.012 C ATOM 27 C LIG 1 2.330 0.246 0.408 0.00 0.00 +0.006 C ATOM 28 C LIG 1 3.511 -0.523 1.004 0.00 0.00 +0.003 C ATOM 29 C LIG 1 4.456 -1.054 -0.079 0.00 0.00 -0.014 C ATOM 30 C LIG 1 5.591 -1.864 0.544 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.685 -1.897 -1.100 0.00 0.00 +0.003 C ATOM 32 C LIG 1 2.520 -1.115 -1.702 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 2 24 BRANCH 1 33 ATOM 33 C LIG 1 -0.162 2.616 0.688 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 O LIG 1 0.241 2.527 2.066 0.00 0.00 -0.367 OA BRANCH 34 36 ATOM 35 C LIG 1 1.770 3.093 3.801 0.00 0.00 +0.034 C ATOM 36 C LIG 1 1.244 3.471 2.430 0.00 0.00 +0.157 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -0.924 3.921 0.381 0.00 0.00 +0.199 C BRANCH 37 38 ATOM 38 O LIG 1 0.016 4.960 0.052 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -0.643 6.199 -0.176 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 9