REMARK Name = BDB047413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.014 -0.074 -1.581 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.697 -0.860 -2.685 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.634 -1.145 -3.005 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.689 -0.660 -2.227 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.352 0.120 -1.108 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.017 0.402 -0.784 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.058 -0.912 -2.591 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.131 -0.054 -2.047 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.204 0.279 -3.121 0.00 0.00 +0.106 C ATOM 10 N LIG 1 5.352 -0.682 -4.222 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.764 -0.373 -5.003 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.899 -2.028 -3.836 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.436 -2.024 -3.367 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.706 -2.975 -3.647 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.778 -0.671 -0.789 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.526 0.343 -0.114 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 6.311 -0.181 0.955 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 7.171 0.918 1.528 0.00 0.00 -0.022 A ATOM 19 C LIG 1 7.835 1.825 0.683 0.00 0.00 +0.007 A ATOM 20 C LIG 1 8.671 2.810 1.212 0.00 0.00 +0.020 A ATOM 21 C LIG 1 8.868 2.883 2.589 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 9.918 4.079 3.244 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 8.228 1.988 3.441 0.00 0.00 +0.020 A ATOM 24 C LIG 1 7.382 1.008 2.912 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.351 0.142 -1.389 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.710 1.183 -0.484 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -4.216 1.411 -0.591 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 -5.014 0.267 0.016 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -4.836 0.292 1.435 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.663 -0.670 2.103 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 -8.171 -1.055 2.265 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -7.078 -0.169 2.293 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -7.307 1.196 2.547 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -8.597 1.680 2.740 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -9.673 0.801 2.699 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.462 -0.561 2.473 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -8.956 -3.221 1.676 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -7.874 -2.377 2.057 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13