REMARK Name = BDB022826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.270 -1.023 -2.684 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.289 -0.358 -1.286 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.076 0.968 -1.293 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.568 0.577 -1.201 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.594 -0.895 -0.726 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.141 -1.187 -0.305 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.633 -1.151 0.260 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.972 -0.922 0.018 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.686 -1.301 1.145 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -7.076 -1.135 1.097 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -7.633 -0.632 -0.021 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -6.824 -0.301 -1.045 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -4.738 -1.783 2.088 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -5.483 -0.410 -1.119 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.487 -1.696 1.511 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.929 -1.476 2.137 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.602 -2.228 2.728 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.886 -1.543 1.809 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -0.796 1.770 -2.427 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.576 1.666 -3.015 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.188 0.713 -2.486 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.121 0.435 -2.352 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 1.192 -0.211 -0.846 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.461 0.498 0.488 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 2.930 0.466 0.840 0.00 0.00 -0.043 A ATOM 26 C LIG 1 3.800 1.461 0.362 0.00 0.00 +0.032 A ATOM 27 C LIG 1 5.161 1.461 0.649 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.677 0.419 1.442 0.00 0.00 +0.037 A ATOM 29 C LIG 1 7.048 0.422 1.728 0.00 0.00 +0.036 A ATOM 30 C LIG 1 7.847 1.442 1.225 0.00 0.00 +0.081 A ATOM 31 C LIG 1 7.257 2.442 0.445 0.00 0.00 +0.135 A ATOM 32 CL LIG 1 9.535 1.444 1.577 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 4.813 -0.579 1.915 0.00 0.00 +0.133 A ATOM 34 F LIG 1 5.294 -1.579 2.670 0.00 0.00 -0.205 F ATOM 35 N LIG 1 5.938 2.446 0.166 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 3.454 -0.565 1.621 0.00 0.00 +0.042 A BRANCH 31 37 ATOM 37 N LIG 1 8.014 3.498 -0.092 0.00 0.00 -0.342 N ATOM 38 H LIG 1 8.478 3.989 0.669 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.749 3.110 -0.677 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8