REMARK Name = BDB042411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.428 -1.349 0.575 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -1.103 -0.327 -0.108 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -2.479 -0.121 0.063 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.228 -0.960 0.931 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.553 -1.982 1.604 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.176 -2.171 1.430 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.601 -0.688 1.100 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.541 -1.828 1.119 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.916 -2.323 2.537 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.246 -1.277 3.526 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.564 -0.697 3.275 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.183 -0.250 3.511 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.868 0.351 2.124 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 3.799 -1.950 0.040 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.948 -1.896 -1.069 0.00 0.00 +0.013 A ATOM 16 C LIG 1 1.573 -1.698 -0.890 0.00 0.00 +0.009 A ATOM 17 C LIG 1 1.018 -1.558 0.394 0.00 0.00 -0.018 A ATOM 18 C LIG 1 1.885 -1.629 1.497 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.259 -1.826 1.324 0.00 0.00 +0.013 A BRANCH 14 22 ATOM 20 N LIG 1 5.827 -1.771 -1.301 0.00 0.00 -0.311 N ATOM 21 H LIG 1 5.298 -1.117 -1.873 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 5.271 -2.145 -0.095 0.00 0.00 +0.244 C ATOM 23 O LIG 1 5.925 -2.575 0.849 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 7.261 -1.656 -1.468 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 7.757 -0.248 -1.133 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 7.298 0.816 -2.147 0.00 0.00 +0.085 C BRANCH 26 28 ATOM 27 C LIG 1 5.506 1.764 -3.452 0.00 0.00 +0.104 C ATOM 28 N LIG 1 5.833 0.971 -2.261 0.00 0.00 -0.308 NA ATOM 29 C LIG 1 5.275 1.632 -1.073 0.00 0.00 +0.104 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 14 22 ENDBRANCH 1 17 BRANCH 3 30 ATOM 30 N LIG 1 -3.189 0.856 -0.689 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.161 0.834 -0.371 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.804 2.199 -0.941 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -3.672 2.970 -1.723 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -3.284 4.299 -1.838 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -4.264 5.441 -2.683 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -2.144 4.830 -1.365 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -1.369 3.973 -0.700 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.640 2.683 -0.463 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -4.932 2.473 -2.142 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -4.880 1.475 -2.352 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -5.320 3.008 -2.916 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 3 30 TORSDOF 10