REMARK Name = BDB029249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.727 -3.550 0.583 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.624 -2.923 -0.113 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -2.514 -1.531 -0.033 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -3.283 -0.820 0.607 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.382 -1.007 -0.770 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -0.890 0.303 -1.014 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.254 0.152 -1.778 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.475 -1.195 -1.979 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.545 -1.902 -1.403 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.668 -3.247 -1.450 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.703 -3.694 -0.806 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.422 1.600 -0.632 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.618 2.570 -0.031 0.00 0.00 +0.170 A ATOM 14 F LIG 1 0.683 2.339 0.202 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.155 3.798 0.333 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -0.379 4.728 0.912 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -2.498 4.096 0.100 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -3.324 3.148 -0.515 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -2.773 1.903 -0.876 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.765 3.371 -0.837 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.407 2.564 -1.499 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.351 4.512 -0.378 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.313 4.696 -0.626 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.812 5.222 0.107 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -2.963 5.331 0.481 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -2.214 5.809 0.891 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 1.595 -1.723 -2.749 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 2.127 -3.077 -2.338 0.00 0.00 +0.237 C ATOM 29 N LIG 1 2.484 -3.407 -1.064 0.00 0.00 -0.283 N ATOM 30 H LIG 1 2.586 -4.416 -0.983 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 2.288 -3.952 -3.200 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.603 -2.691 0.147 0.00 0.00 +0.060 A ATOM 33 C LIG 1 2.573 -3.413 1.345 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 2.366 -5.128 1.365 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 2.691 -2.712 2.535 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.648 -3.379 3.700 0.00 0.00 -0.182 F ATOM 37 N LIG 1 2.856 -1.376 2.615 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 2.922 -0.684 1.461 0.00 0.00 +0.126 A ATOM 39 C LIG 1 2.804 -1.314 0.219 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 3.096 0.708 1.525 0.00 0.00 -0.315 N ATOM 41 C LIG 1 3.817 1.547 0.616 0.00 0.00 +0.108 C ATOM 42 C LIG 1 3.798 2.610 1.721 0.00 0.00 +0.038 C ATOM 43 C LIG 1 3.553 1.435 2.674 0.00 0.00 +0.108 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7