REMARK Name = BDB041175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.291 0.392 0.988 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.368 1.147 1.190 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.588 0.855 1.295 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -1.815 1.400 2.554 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.086 1.855 2.816 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.101 1.747 1.940 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.803 1.175 0.758 0.00 0.00 +0.169 A ATOM 8 N LIG 1 -2.586 0.710 0.407 0.00 0.00 -0.209 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.883 0.997 -0.195 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.340 -0.267 -0.575 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.344 -0.416 -1.479 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.889 0.695 -1.986 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.533 1.946 -1.690 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.531 2.067 -0.795 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.741 -1.544 -0.009 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.975 -1.914 1.439 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.636 -2.708 0.354 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.084 3.341 -0.486 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -5.871 4.381 -1.057 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 4 20 ATOM 20 O LIG 1 -0.831 1.541 3.489 0.00 0.00 -0.429 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.553 0.279 4.088 0.00 0.00 +0.541 C ATOM 22 F LIG 1 0.506 0.461 4.918 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -1.605 -0.059 4.877 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 4 20 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.116 -0.030 -0.400 0.00 0.00 +0.142 C BRANCH 24 26 ATOM 25 C LIG 1 2.365 0.467 -0.696 0.00 0.00 +0.125 A ATOM 26 C LIG 1 1.320 -0.471 -0.596 0.00 0.00 +0.011 A ATOM 27 C LIG 1 1.617 -1.841 -0.671 0.00 0.00 +0.009 A ATOM 28 C LIG 1 2.932 -2.272 -0.846 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.976 -1.346 -0.927 0.00 0.00 +0.021 A ATOM 30 C LIG 1 3.683 0.024 -0.864 0.00 0.00 +0.057 A BRANCH 29 31 ATOM 31 C LIG 1 5.347 -1.826 -1.100 0.00 0.00 +0.141 A ATOM 32 N LIG 1 6.415 -1.514 -0.285 0.00 0.00 -0.333 N ATOM 33 C LIG 1 6.384 -0.720 0.920 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.526 -2.147 -0.773 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.098 -2.869 -1.873 0.00 0.00 +0.162 A ATOM 36 N LIG 1 5.736 -2.665 -2.043 0.00 0.00 -0.224 NA BRANCH 35 37 ATOM 37 C LIG 1 7.897 -3.761 -2.779 0.00 0.00 +0.436 C ATOM 38 F LIG 1 9.223 -3.740 -2.466 0.00 0.00 -0.164 F ATOM 39 F LIG 1 7.806 -3.393 -4.084 0.00 0.00 -0.164 F ATOM 40 F LIG 1 7.506 -5.060 -2.700 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 29 31 BRANCH 25 42 ATOM 41 C LIG 1 2.965 2.763 -0.944 0.00 0.00 +0.277 C ATOM 42 O LIG 1 1.995 1.784 -0.590 0.00 0.00 -0.495 OA ENDBRANCH 25 42 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11