REMARK Name = BDB020112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.008 1.278 -0.695 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.181 0.150 -0.646 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.199 0.284 -0.844 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.745 1.548 -1.099 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -0.925 2.683 -1.179 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.455 2.535 -0.974 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.058 -0.880 -0.796 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.930 -1.441 -1.775 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.547 -2.539 -1.287 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -3.106 -2.641 -0.021 0.00 0.00 -0.270 N ATOM 11 C LIG 1 -2.181 -1.694 0.308 0.00 0.00 +0.117 A BRANCH 8 12 ATOM 12 C LIG 1 -3.149 -0.934 -3.175 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -3.911 -1.758 -3.942 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -3.765 0.281 -3.183 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.973 -0.769 -3.842 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 -3.573 -3.726 0.821 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -4.863 -3.442 1.612 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -6.069 -3.199 0.704 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.699 -2.289 2.603 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 1 22 ATOM 20 N LIG 1 2.929 0.167 0.312 0.00 0.00 -0.304 N ATOM 21 H LIG 1 2.281 -0.449 0.776 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 2.481 1.191 -0.490 0.00 0.00 +0.245 C ATOM 23 O LIG 1 3.216 2.029 -0.999 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 4.344 -0.079 0.523 0.00 0.00 +0.107 C BRANCH 24 31 ATOM 25 C LIG 1 8.187 -1.427 -2.464 0.00 0.00 +0.047 C ATOM 26 C LIG 1 6.806 -1.677 -1.940 0.00 0.00 -0.015 A ATOM 27 C LIG 1 6.048 -2.740 -2.429 0.00 0.00 +0.126 A ATOM 28 F LIG 1 6.568 -3.565 -3.349 0.00 0.00 -0.205 F ATOM 29 C LIG 1 4.752 -2.969 -1.979 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.189 -2.119 -1.027 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.917 -1.029 -0.520 0.00 0.00 -0.027 A ATOM 32 C LIG 1 6.227 -0.819 -0.994 0.00 0.00 +0.011 A ENDBRANCH 24 31 BRANCH 24 33 ATOM 33 C LIG 1 4.528 -0.529 1.956 0.00 0.00 +0.014 C ATOM 34 C LIG 1 5.532 -1.565 2.412 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.061 -1.873 2.471 0.00 0.00 +0.006 C ENDBRANCH 24 33 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -1.519 4.048 -1.454 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 -2.181 4.575 -0.280 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -3.552 4.490 -0.006 0.00 0.00 +0.204 A ATOM 39 N LIG 1 -4.510 4.011 -0.714 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 -4.152 3.671 -1.605 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 -3.681 5.059 1.265 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -4.928 5.101 1.985 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -2.438 5.434 1.748 0.00 0.00 +0.106 A ATOM 44 C LIG 1 -1.527 5.146 0.809 0.00 0.00 +0.107 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10