REMARK Name = BDB010113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.638 1.222 1.233 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.481 1.233 0.468 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -1.527 1.958 1.149 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.194 2.400 2.280 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.656 3.195 3.218 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.386 3.525 2.919 0.00 0.00 +0.242 A ATOM 7 N LIG 1 0.343 3.142 1.852 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.199 2.323 0.934 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -3.475 1.945 2.324 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -8.446 1.602 -0.051 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -7.232 0.757 0.199 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -6.023 1.352 0.588 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.891 0.570 0.854 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.987 -0.823 0.770 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -6.190 -1.424 0.397 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.307 -0.638 0.113 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 0.278 4.423 3.928 0.00 0.00 +0.375 C ATOM 18 O LIG 1 1.421 4.843 3.872 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.576 4.723 4.949 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.446 4.282 4.803 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 0.541 1.878 -0.148 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.302 0.935 -0.435 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 1.974 2.169 -0.295 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 2.265 3.674 -0.465 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.603 4.038 -1.171 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.819 4.157 -2.490 0.00 0.00 +0.001 C ATOM 27 C LIG 1 1.553 4.393 -1.647 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.834 1.574 0.839 0.00 0.00 +0.024 C BRANCH 28 29 ATOM 29 C LIG 1 2.603 0.086 1.141 0.00 0.00 +0.017 C BRANCH 29 30 ATOM 30 C LIG 1 2.967 -0.836 -0.031 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 N LIG 1 2.621 -2.244 0.224 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 2.781 -3.059 -1.006 0.00 0.00 +0.100 C ATOM 33 C LIG 1 4.247 -3.335 -1.420 0.00 0.00 +0.099 C ATOM 34 N LIG 1 5.029 -3.945 -0.332 0.00 0.00 -0.303 NA ATOM 35 C LIG 1 6.425 -4.122 -0.719 0.00 0.00 +0.105 C ATOM 36 C LIG 1 4.916 -3.141 0.898 0.00 0.00 +0.099 C ATOM 37 C LIG 1 3.442 -2.873 1.285 0.00 0.00 +0.100 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 38 ATOM 38 C LIG 1 -2.379 0.743 -0.902 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 -2.049 -0.729 -1.009 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -1.199 -1.393 -0.113 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -0.906 -2.751 -0.279 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -1.441 -3.474 -1.351 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -2.287 -2.813 -2.251 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -2.579 -1.457 -2.087 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -1.145 -4.944 -1.523 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -0.006 -5.348 -0.896 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.994 -5.300 -2.830 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.142 -5.732 -1.035 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 13