REMARK Name = BDB005692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.158 0.158 -0.076 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.454 1.347 0.573 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.327 0.954 1.589 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.817 1.878 2.508 0.00 0.00 +0.065 A ATOM 5 CA LIG 1 -2.378 3.173 2.324 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -1.536 3.590 1.335 0.00 0.00 -0.238 NA ATOM 7 N LIG 1 -2.595 -0.385 1.524 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.065 2.686 0.435 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.928 -0.840 0.493 0.00 0.00 +0.200 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.217 3.225 -0.613 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -0.689 3.416 -1.919 0.00 0.00 +0.033 A ATOM 12 C LIG 1 0.156 3.948 -2.889 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.398 4.166 -4.498 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 1.449 4.287 -2.528 0.00 0.00 +0.130 A ATOM 15 N LIG 1 1.940 4.134 -1.275 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 1.093 3.624 -0.349 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 9 17 ATOM 17 N LIG 1 -1.907 -2.124 0.049 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -2.298 -3.164 1.063 0.00 0.00 +0.180 C ATOM 19 C LIG 1 -2.832 -4.311 0.198 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -3.561 -3.565 -0.902 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.615 -2.410 -1.214 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 -1.161 -3.633 1.982 0.00 0.00 +0.408 C ATOM 23 F LIG 1 -1.589 -4.632 2.795 0.00 0.00 -0.169 F ATOM 24 F LIG 1 -0.112 -4.121 1.277 0.00 0.00 -0.169 F ATOM 25 F LIG 1 -0.693 -2.647 2.779 0.00 0.00 -0.169 F ENDBRANCH 18 22 ENDBRANCH 9 17 BRANCH 5 26 ATOM 26 C LIG 1 -2.842 4.249 3.248 0.00 0.00 +0.355 C ATOM 27 O LIG 1 -3.596 4.088 4.190 0.00 0.00 -0.243 OA BRANCH 26 28 ATOM 28 OXT LIG 1 -2.307 5.442 2.889 0.00 0.00 -0.476 OA ATOM 29 HXT LIG 1 -1.735 5.310 2.096 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 5 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.147 -0.047 -1.100 0.00 0.00 +0.128 C BRANCH 30 35 ATOM 31 C LIG 1 5.455 -1.306 0.059 0.00 0.00 +0.007 C ATOM 32 C LIG 1 4.011 -1.293 -0.441 0.00 0.00 -0.014 C ATOM 33 C LIG 1 3.735 -0.030 -1.263 0.00 0.00 +0.003 C ATOM 34 C LIG 1 2.284 0.026 -1.735 0.00 0.00 +0.005 C ATOM 35 C LIG 1 1.296 -0.075 -0.563 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.577 -1.338 0.266 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.031 -1.401 0.732 0.00 0.00 +0.003 C ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 7