REMARK Name = BDB001326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.762 0.470 -0.052 0.00 0.00 +0.220 A ATOM 2 N LIG 1 0.668 0.811 0.648 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.456 1.136 -0.035 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.617 1.522 0.794 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.956 1.224 0.449 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.314 0.412 -0.762 0.00 0.00 +0.079 C ATOM 7 N LIG 1 -2.787 0.536 -1.934 0.00 0.00 -0.278 NA ATOM 8 C LIG 1 -1.735 1.517 -2.156 0.00 0.00 +0.181 C ATOM 9 C LIG 1 -4.018 1.673 1.258 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -3.760 2.388 2.423 0.00 0.00 +0.042 A ATOM 11 CL LIG 1 -5.067 2.923 3.405 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -2.454 2.670 2.798 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -1.398 2.243 1.989 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.496 1.151 -1.414 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.670 0.787 -2.043 0.00 0.00 +0.122 A ATOM 16 N LIG 1 1.798 0.453 -1.390 0.00 0.00 -0.222 NA ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -4.353 -0.637 -0.607 0.00 0.00 +0.071 A ATOM 18 C LIG 1 -4.227 -1.617 0.376 0.00 0.00 +0.135 A ATOM 19 F LIG 1 -3.174 -1.624 1.206 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.190 -2.615 0.515 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -6.293 -2.640 -0.340 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.425 -1.663 -1.328 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -5.456 -0.669 -1.459 0.00 0.00 +0.135 A ATOM 24 F LIG 1 -5.636 0.276 -2.392 0.00 0.00 -0.205 F ENDBRANCH 6 17 BRANCH 1 25 ATOM 25 N LIG 1 2.869 0.140 0.724 0.00 0.00 -0.284 N ATOM 26 H LIG 1 2.606 0.187 1.697 0.00 0.00 +0.155 HD BRANCH 25 30 ATOM 27 C LIG 1 6.826 -1.164 -0.011 0.00 0.00 +0.059 A ATOM 28 C LIG 1 5.972 -0.915 -1.088 0.00 0.00 +0.017 A ATOM 29 C LIG 1 4.657 -0.485 -0.861 0.00 0.00 +0.024 A ATOM 30 C LIG 1 4.165 -0.299 0.436 0.00 0.00 +0.034 A ATOM 31 C LIG 1 5.040 -0.549 1.506 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.355 -0.978 1.290 0.00 0.00 +0.017 A BRANCH 27 34 ATOM 33 O LIG 1 9.023 -1.853 0.690 0.00 0.00 -0.245 OA ATOM 34 C LIG 1 8.224 -1.619 -0.199 0.00 0.00 +0.337 C BRANCH 34 35 ATOM 35 O LIG 1 8.560 -1.761 -1.493 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.492 -2.061 -1.462 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 5