REMARK Name = BDB010122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -0.052 -0.600 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.512 -0.185 -0.327 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.153 -0.238 -1.536 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.839 0.020 -2.466 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.631 0.134 -3.787 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.668 -0.023 -4.103 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.696 -0.299 -3.277 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.465 -0.435 -1.957 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.066 0.113 -1.885 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.808 -0.096 0.359 0.00 0.00 -0.308 N ATOM 11 H LIG 1 2.628 -0.265 1.342 0.00 0.00 +0.149 HD BRANCH 10 13 ATOM 12 C LIG 1 4.594 1.558 0.304 0.00 0.00 +0.033 C ATOM 13 C LIG 1 4.213 0.102 0.022 0.00 0.00 +0.100 C BRANCH 13 14 ATOM 14 C LIG 1 5.021 -0.939 0.788 0.00 0.00 -0.027 A ATOM 15 C LIG 1 5.119 -2.237 0.243 0.00 0.00 +0.008 A ATOM 16 C LIG 1 5.829 -3.241 0.903 0.00 0.00 +0.038 A ATOM 17 C LIG 1 6.441 -2.957 2.116 0.00 0.00 +0.123 A ATOM 18 F LIG 1 7.131 -3.917 2.748 0.00 0.00 -0.205 F ATOM 19 C LIG 1 6.357 -1.688 2.680 0.00 0.00 +0.038 A ATOM 20 C LIG 1 5.642 -0.681 2.022 0.00 0.00 +0.008 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 6 21 ATOM 21 C LIG 1 -0.972 0.104 -5.572 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -2.069 -0.018 -6.091 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 0.161 0.377 -6.281 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 0.936 0.431 -5.671 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.494 -0.788 -1.082 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.196 -1.600 -0.552 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.835 -0.970 -1.664 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.486 0.399 -1.900 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.753 -1.777 -0.732 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.804 -1.449 0.790 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.039 -2.955 1.032 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -4.331 -3.216 -0.314 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.091 -0.196 0.996 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 -0.427 1.199 1.470 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -1.687 1.759 1.204 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.995 3.058 1.618 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.052 3.825 2.316 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.212 3.270 2.577 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.521 1.973 2.159 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.366 5.235 2.751 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.700 5.511 2.768 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.798 6.168 1.938 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.915 5.511 4.008 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11