REMARK Name = BDB021811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.484 0.808 -0.500 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.779 0.272 -0.495 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.844 -1.103 -0.426 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.030 -1.600 -0.746 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.775 0.991 -0.549 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.995 -1.896 -0.227 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.228 -1.388 0.199 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.336 -2.234 0.396 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.195 -3.606 0.152 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -4.967 -4.107 -0.258 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -4.834 -5.421 -0.479 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.871 -3.271 -0.444 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -7.661 -1.660 0.832 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.361 -1.124 -0.204 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.535 -0.671 1.759 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.484 -2.590 1.395 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.589 -0.632 -0.927 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 2.138 -0.222 0.420 0.00 0.00 +0.087 C ATOM 19 C LIG 1 0.923 0.703 0.346 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.233 0.015 -0.384 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.252 -0.447 -1.762 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.506 -1.317 -1.647 0.00 0.00 +0.087 C BRANCH 17 24 ATOM 23 C LIG 1 4.278 -2.074 -2.171 0.00 0.00 +0.029 C ATOM 24 C LIG 1 3.833 -1.449 -0.836 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 5.012 -0.629 -0.305 0.00 0.00 -0.030 A ATOM 26 C LIG 1 5.363 0.600 -0.891 0.00 0.00 +0.006 A ATOM 27 C LIG 1 6.446 1.337 -0.407 0.00 0.00 +0.020 A ATOM 28 C LIG 1 7.187 0.849 0.666 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 8.521 1.756 1.266 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 6.857 -0.368 1.258 0.00 0.00 +0.020 A ATOM 31 C LIG 1 5.774 -1.106 0.774 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 C LIG 1 -1.383 2.254 -0.760 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -1.195 3.100 0.482 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -0.192 4.082 0.518 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -0.017 4.883 1.648 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.851 4.724 2.752 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.864 3.769 2.723 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.039 2.966 1.594 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 7