REMARK Name = BDB006724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.730 -0.201 -0.812 0.00 0.00 -0.223 N ATOM 2 C LIG 1 1.457 -0.327 -0.331 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.299 -1.139 -0.495 0.00 0.00 +0.270 C ATOM 4 N LIG 1 -0.678 -0.579 0.389 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -0.145 0.640 1.082 0.00 0.00 +0.149 C ATOM 6 O LIG 1 0.186 -2.100 -1.236 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 1.223 0.698 0.538 0.00 0.00 +0.031 A ATOM 8 C LIG 1 2.396 1.443 0.577 0.00 0.00 +0.066 A ATOM 9 C LIG 1 2.700 2.669 1.350 0.00 0.00 +0.068 C ATOM 10 N LIG 1 3.310 0.914 -0.250 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.959 -1.077 0.640 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.754 -0.572 1.609 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.024 -1.101 1.822 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.553 -2.146 1.091 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.763 -2.420 1.529 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.047 -1.553 2.557 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.753 -2.713 0.052 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.244 -3.849 -0.810 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.006 -0.763 2.729 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.883 0.321 3.728 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.519 -2.187 -0.147 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.809 1.937 0.681 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -1.017 2.919 1.658 0.00 0.00 +0.130 A ATOM 24 F LIG 1 -0.637 2.682 2.922 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -1.617 4.138 1.362 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -2.022 4.393 0.057 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 -2.766 5.895 -0.328 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -1.830 3.439 -0.941 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.226 2.216 -0.632 0.00 0.00 +0.010 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 4.540 -0.574 -2.449 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.471 -1.056 -1.674 0.00 0.00 +0.108 A ATOM 32 C LIG 1 3.164 -2.425 -1.735 0.00 0.00 +0.031 A ATOM 33 C LIG 1 3.891 -3.286 -2.563 0.00 0.00 +0.002 A ATOM 34 C LIG 1 4.931 -2.794 -3.345 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.250 -1.440 -3.293 0.00 0.00 +0.048 A BRANCH 30 37 ATOM 36 C LIG 1 6.062 1.053 -1.862 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.833 0.763 -2.529 0.00 0.00 -0.493 OA ENDBRANCH 30 37 ENDBRANCH 1 31 TORSDOF 4