REMARK Name = BDB023945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.888 -4.164 2.949 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.040 -3.326 2.453 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.771 -2.416 1.438 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -2.518 -2.459 0.658 0.00 0.00 +0.146 C ATOM 5 C LIG 1 -2.327 -1.193 -0.098 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.229 -0.743 -0.871 0.00 0.00 +0.098 A ATOM 7 N LIG 1 -1.469 0.476 -1.376 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -2.703 0.808 -0.935 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -3.256 -0.176 -0.171 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -4.572 -0.215 0.516 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -4.912 -1.682 0.851 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -5.157 -3.457 2.954 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 0.025 -1.441 -1.133 0.00 0.00 +0.012 A ATOM 14 C LIG 1 1.265 -0.966 -0.626 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.437 -1.699 -0.885 0.00 0.00 -0.013 A ATOM 16 C LIG 1 3.663 -1.240 -0.376 0.00 0.00 +0.052 A ATOM 17 C LIG 1 3.735 -0.068 0.376 0.00 0.00 +0.122 A ATOM 18 N LIG 1 2.616 0.633 0.645 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 2.364 -2.880 -1.643 0.00 0.00 +0.009 A ATOM 20 C LIG 1 1.146 -3.337 -2.145 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.435 0.191 0.144 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -0.020 -2.620 -1.892 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 N LIG 1 4.933 0.381 0.899 0.00 0.00 -0.315 N ATOM 24 C LIG 1 6.201 0.163 0.205 0.00 0.00 +0.115 C ATOM 25 C LIG 1 7.055 1.375 0.586 0.00 0.00 +0.074 C ATOM 26 C LIG 1 6.415 1.893 1.870 0.00 0.00 +0.029 C ATOM 27 C LIG 1 4.932 1.656 1.611 0.00 0.00 +0.107 C BRANCH 25 28 ATOM 28 C LIG 1 8.509 1.010 0.747 0.00 0.00 +0.346 C ATOM 29 F LIG 1 8.989 0.541 -0.432 0.00 0.00 -0.209 F ATOM 30 F LIG 1 9.226 2.124 1.040 0.00 0.00 -0.209 F ENDBRANCH 25 28 ENDBRANCH 17 23 ENDBRANCH 6 13 BRANCH 8 31 ATOM 31 C LIG 1 -3.239 2.101 -1.341 0.00 0.00 +0.112 C ATOM 32 C LIG 1 -3.683 2.982 -0.170 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -4.226 4.301 -0.698 0.00 0.00 +0.162 C ATOM 34 O LIG 1 -5.287 4.063 -1.622 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 -4.853 3.351 -2.780 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -4.340 1.971 -2.396 0.00 0.00 +0.055 C ENDBRANCH 8 31 TORSDOF 4