REMARK Name = BDB010158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.634 -1.182 1.004 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.458 -0.907 0.335 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.581 -1.417 1.081 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.051 -2.068 2.127 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.588 -2.765 3.076 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.916 -2.779 2.893 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.616 -2.160 1.913 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.966 -1.432 0.984 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.404 -1.902 2.076 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.828 -0.738 0.561 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.904 0.028 -0.099 0.00 0.00 +0.149 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.082 0.147 2.476 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -4.019 -0.928 1.386 0.00 0.00 +0.100 C BRANCH 13 14 ATOM 14 C LIG 1 -5.222 -0.935 0.453 0.00 0.00 -0.025 A ATOM 15 C LIG 1 -5.898 0.235 0.074 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -6.975 0.168 -0.806 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -7.611 1.295 -1.152 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -7.399 -1.045 -1.336 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -6.729 -2.214 -0.984 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -5.646 -2.157 -0.102 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 6 21 ATOM 21 C LIG 1 2.744 -3.549 3.888 0.00 0.00 +0.375 C ATOM 22 O LIG 1 3.961 -3.652 3.902 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 2.009 -4.168 4.840 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 2.672 -4.618 5.401 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 2.664 -0.743 -0.002 0.00 0.00 -0.324 N ATOM 26 H LIG 1 2.248 0.161 -0.200 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 4.127 -0.697 0.104 0.00 0.00 +0.072 C ATOM 28 C LIG 1 4.553 0.364 1.123 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 4.772 -0.371 -1.251 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.356 0.905 -2.036 0.00 0.00 +0.005 C ATOM 31 C LIG 1 4.580 0.095 -3.329 0.00 0.00 +0.001 C ATOM 32 C LIG 1 4.316 -1.178 -2.500 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.355 -0.317 -0.990 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 -0.072 1.171 -0.992 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.304 2.009 0.108 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.034 3.379 0.033 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.456 3.949 -1.149 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.677 3.118 -2.255 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.410 1.748 -2.178 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.770 5.423 -1.230 0.00 0.00 +0.417 C ATOM 41 F LIG 1 0.152 6.162 -0.266 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.398 5.977 -2.418 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.102 5.674 -1.101 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11