REMARK Name = BDB001457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.609 0.431 0.079 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.376 0.406 1.489 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.304 -0.274 2.093 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.133 -0.253 3.491 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.006 0.469 4.295 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.062 1.163 3.720 0.00 0.00 +0.016 A ATOM 7 I LIG 1 0.730 0.516 6.351 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.646 -1.134 1.356 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.907 -2.237 1.835 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.233 -0.670 0.188 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -0.864 0.624 -0.409 0.00 0.00 +0.194 C ATOM 12 C LIG 1 2.244 1.126 2.333 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.598 0.548 -0.878 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.847 0.646 -2.086 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.240 1.861 0.413 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.582 3.087 0.208 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.935 4.224 0.940 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.967 4.157 1.871 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.398 5.554 2.775 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.658 2.965 2.065 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.305 1.829 1.332 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 2.992 0.326 -0.424 0.00 0.00 +0.129 C BRANCH 22 23 ATOM 23 C LIG 1 3.287 -1.073 -1.014 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 24 C LIG 1 5.557 -1.478 -0.229 0.00 0.00 +0.104 C ATOM 25 N LIG 1 4.704 -1.258 -1.400 0.00 0.00 -0.307 NA ATOM 26 C LIG 1 4.820 -2.405 -2.307 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 27 ATOM 27 C LIG 1 -1.975 -1.672 -0.619 0.00 0.00 +0.216 C BRANCH 27 28 ATOM 28 C LIG 1 -3.201 -1.087 -1.317 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -3.195 -0.699 -2.668 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -4.334 -0.138 -3.254 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.487 0.045 -2.495 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -6.886 0.739 -3.217 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -5.513 -0.326 -1.154 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -4.376 -0.887 -0.568 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -1.017 -2.483 -1.514 0.00 0.00 +0.330 C ATOM 36 O LIG 1 0.204 -2.416 -1.528 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.636 -3.389 -2.302 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -0.901 -3.848 -2.760 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 27 35 ENDBRANCH 10 27 TORSDOF 8