REMARK Name = BDB027458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.281 0.420 -0.157 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.445 0.539 0.965 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.634 1.673 1.762 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.551 2.645 1.540 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.358 2.513 0.464 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.232 1.430 -0.406 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.355 3.586 0.270 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.629 3.332 -0.278 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.559 4.362 -0.457 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.229 5.657 -0.085 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -6.120 6.642 -0.257 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.989 5.943 0.468 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.061 4.913 0.646 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 0.538 -0.436 1.225 0.00 0.00 -0.326 N ATOM 15 C LIG 1 1.847 -0.058 0.606 0.00 0.00 +0.133 C ATOM 16 C LIG 1 3.043 -0.933 1.130 0.00 0.00 +0.077 C ATOM 17 C LIG 1 2.505 -2.295 1.616 0.00 0.00 +0.031 C ATOM 18 C LIG 1 1.433 -2.156 2.708 0.00 0.00 +0.021 C ATOM 19 C LIG 1 0.663 -0.835 2.636 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 4.098 -1.066 0.037 0.00 0.00 +0.084 A ATOM 21 N LIG 1 5.037 -0.113 -0.111 0.00 0.00 -0.174 NA ATOM 22 N LIG 1 5.770 -0.538 -1.150 0.00 0.00 -0.268 N ATOM 23 C LIG 1 5.351 -1.722 -1.674 0.00 0.00 +0.109 A ATOM 24 C LIG 1 4.257 -2.094 -0.930 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 C LIG 1 6.943 0.210 -1.644 0.00 0.00 +0.107 C ATOM 26 C LIG 1 7.026 0.743 -3.055 0.00 0.00 +0.029 C ATOM 27 C LIG 1 6.891 1.697 -1.907 0.00 0.00 +0.029 C ENDBRANCH 22 25 ENDBRANCH 16 20 BRANCH 16 28 ATOM 28 N LIG 1 3.705 -0.276 2.296 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 4.487 -0.869 2.578 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 4.178 0.550 1.911 0.00 0.00 +0.119 HD ENDBRANCH 16 28 ENDBRANCH 2 14 BRANCH 1 31 ATOM 31 C LIG 1 -1.164 -0.754 -1.103 0.00 0.00 +0.160 C BRANCH 31 36 ATOM 32 C LIG 1 -5.253 -3.377 -0.509 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -4.283 -2.574 -1.151 0.00 0.00 +0.128 A ATOM 34 N LIG 1 -4.240 -2.092 -2.448 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -3.123 -1.407 -2.525 0.00 0.00 +0.200 A ATOM 36 N LIG 1 -2.443 -1.411 -1.337 0.00 0.00 -0.325 N ATOM 37 C LIG 1 -3.152 -2.175 -0.442 0.00 0.00 +0.074 A ATOM 38 C LIG 1 -2.937 -2.546 0.883 0.00 0.00 +0.048 A ATOM 39 C LIG 1 -3.935 -3.345 1.424 0.00 0.00 +0.115 A ATOM 40 N LIG 1 -5.047 -3.763 0.774 0.00 0.00 -0.238 NA BRANCH 32 41 ATOM 41 N LIG 1 -6.408 -3.821 -1.144 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -6.765 -4.658 -0.703 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -6.321 -3.816 -2.154 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 8