REMARK Name = BDB022792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.240 0.121 0.636 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -2.359 -0.801 -0.594 0.00 0.00 +0.174 C ATOM 3 C LIG 1 -0.978 -1.393 -0.839 0.00 0.00 +0.158 C ATOM 4 O LIG 1 -1.158 -2.763 -1.174 0.00 0.00 -0.343 OA ATOM 5 C LIG 1 -2.568 -3.006 -1.096 0.00 0.00 +0.165 C ATOM 6 C LIG 1 -3.147 -3.044 -2.510 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -2.816 -4.330 -0.386 0.00 0.00 +0.074 C ATOM 8 C LIG 1 -0.168 -1.173 0.459 0.00 0.00 -0.001 C ATOM 9 C LIG 1 -0.440 -2.241 1.535 0.00 0.00 +0.014 C ATOM 10 O LIG 1 -3.176 -1.950 -0.347 0.00 0.00 -0.341 OA ATOM 11 C LIG 1 -0.718 0.196 0.896 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -6.302 4.713 -0.314 0.00 0.00 +0.066 C ATOM 13 C LIG 1 -5.819 3.297 -0.251 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -4.513 2.929 0.106 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -3.329 3.607 0.493 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -2.363 2.655 0.739 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -2.900 1.415 0.478 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -4.223 1.571 0.122 0.00 0.00 +0.144 A ATOM 19 N LIG 1 -5.077 0.575 -0.164 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 -6.295 1.032 -0.486 0.00 0.00 +0.223 A ATOM 21 N LIG 1 -6.710 2.313 -0.549 0.00 0.00 -0.240 NA ENDBRANCH 1 17 BRANCH 8 22 ATOM 22 C LIG 1 1.345 -1.124 0.127 0.00 0.00 +0.014 C BRANCH 22 23 ATOM 23 C LIG 1 2.259 -0.784 1.312 0.00 0.00 +0.036 C BRANCH 23 24 ATOM 24 C LIG 1 3.696 -0.637 0.873 0.00 0.00 -0.043 A ATOM 25 C LIG 1 4.204 0.621 0.505 0.00 0.00 +0.032 A ATOM 26 C LIG 1 5.516 0.797 0.079 0.00 0.00 +0.076 A ATOM 27 C LIG 1 6.356 -0.330 0.014 0.00 0.00 +0.037 A ATOM 28 C LIG 1 7.678 -0.147 -0.413 0.00 0.00 +0.036 A ATOM 29 C LIG 1 8.115 1.127 -0.754 0.00 0.00 +0.081 A ATOM 30 C LIG 1 7.214 2.190 -0.669 0.00 0.00 +0.135 A ATOM 31 CL LIG 1 9.739 1.344 -1.290 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 5.850 -1.587 0.374 0.00 0.00 +0.133 A ATOM 33 F LIG 1 6.639 -2.671 0.311 0.00 0.00 -0.205 F ATOM 34 N LIG 1 5.939 2.030 -0.257 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 4.535 -1.748 0.796 0.00 0.00 +0.042 A BRANCH 30 36 ATOM 36 N LIG 1 7.584 3.505 -0.950 0.00 0.00 -0.342 N ATOM 37 H LIG 1 8.078 3.583 -1.832 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 6.753 4.087 -0.901 0.00 0.00 +0.144 HD ENDBRANCH 30 36 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 5