REMARK Name = BDB031466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.392 1.236 -0.281 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -1.159 -0.182 0.073 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.035 -0.535 -0.875 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.434 0.605 -1.509 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.494 0.606 -2.405 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.128 -0.613 -2.698 0.00 0.00 -0.013 A ATOM 7 C LIG 1 1.628 -1.784 -2.083 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.558 -1.739 -1.183 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.124 -2.881 -0.640 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.389 1.734 -1.090 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.172 2.878 -1.441 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.459 -0.982 -0.114 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.883 -1.401 -1.391 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.080 -2.106 -1.561 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.882 -2.386 -0.459 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.356 -3.248 -0.670 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.505 -1.958 0.809 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.308 -1.255 0.977 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 3.298 -0.674 -3.678 0.00 0.00 +0.085 C ATOM 20 C LIG 1 2.809 -0.425 -5.109 0.00 0.00 +0.046 C ATOM 21 C LIG 1 4.409 0.315 -3.303 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 3.880 -1.983 -3.638 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.590 -2.011 -4.301 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 25 ATOM 24 C LIG 1 -2.928 3.227 -0.334 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -2.323 2.081 0.486 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -1.755 2.579 1.810 0.00 0.00 +0.062 A ATOM 27 N LIG 1 -2.377 2.143 2.940 0.00 0.00 -0.257 NA ATOM 28 C LIG 1 -1.870 2.547 4.130 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -0.769 3.378 4.257 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 -0.184 3.840 5.802 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -0.149 3.829 3.100 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -0.647 3.427 1.861 0.00 0.00 +0.026 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 O LIG 1 -0.655 -0.143 1.409 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.278 -1.370 2.026 0.00 0.00 +0.179 C BRANCH 34 35 ATOM 35 C LIG 1 1.199 -1.381 2.389 0.00 0.00 +0.070 C ATOM 36 C LIG 1 1.653 -0.307 3.376 0.00 0.00 +0.019 C ATOM 37 C LIG 1 2.131 -0.245 1.960 0.00 0.00 +0.019 C BRANCH 35 38 ATOM 38 C LIG 1 1.774 -2.747 2.598 0.00 0.00 +0.219 C ATOM 39 O LIG 1 1.504 -3.406 3.591 0.00 0.00 -0.275 OA ATOM 40 N LIG 1 2.577 -3.207 1.601 0.00 0.00 -0.329 N ATOM 41 H LIG 1 2.724 -2.697 0.742 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 2.931 -4.150 1.677 0.00 0.00 +0.145 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9