REMARK Name = BDB026968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.818 0.448 0.334 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.980 1.575 0.276 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.593 1.382 0.357 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.009 0.123 0.495 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.416 0.304 0.544 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.638 1.667 0.435 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.862 -0.998 0.553 0.00 0.00 +0.011 A ATOM 8 N LIG 1 0.572 2.300 0.332 0.00 0.00 -0.360 N ATOM 9 H LIG 1 0.703 3.300 0.251 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.252 -0.823 0.474 0.00 0.00 +0.009 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 7.267 1.350 -0.242 0.00 0.00 -0.262 N ATOM 12 N LIG 1 7.520 0.248 0.498 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 6.300 -0.205 0.803 0.00 0.00 +0.142 A ATOM 14 C LIG 1 5.263 0.593 0.262 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.934 1.593 -0.413 0.00 0.00 +0.117 A BRANCH 11 16 ATOM 16 C LIG 1 8.371 2.136 -0.756 0.00 0.00 +0.239 C BRANCH 16 20 ATOM 17 C LIG 1 10.122 -0.588 -2.730 0.00 0.00 +0.128 C ATOM 18 N LIG 1 9.567 0.220 -1.675 0.00 0.00 -0.317 N ATOM 19 H LIG 1 9.203 -0.257 -0.848 0.00 0.00 +0.148 HD ATOM 20 C LIG 1 9.027 1.463 -1.940 0.00 0.00 +0.234 C ATOM 21 O LIG 1 9.113 2.016 -3.035 0.00 0.00 -0.274 OA ENDBRANCH 16 20 ENDBRANCH 11 16 ENDBRANCH 1 14 BRANCH 5 22 ATOM 22 C LIG 1 -1.437 -0.745 0.687 0.00 0.00 +0.186 C ATOM 23 O LIG 1 -1.113 -1.928 0.839 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.939 -0.343 0.640 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 -3.408 0.270 1.954 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -3.067 -0.292 3.195 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.518 0.285 4.384 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.324 1.420 4.349 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.688 1.977 3.126 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.238 1.404 1.935 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -3.791 -1.522 0.329 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -3.409 -2.303 0.871 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.766 -1.895 -1.092 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -4.676 -1.032 -1.985 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -6.151 -1.326 -1.828 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -6.839 -2.051 -2.813 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -8.202 -2.322 -2.671 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -8.884 -1.873 -1.543 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -10.563 -2.209 -1.369 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -8.216 -1.155 -0.555 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -6.853 -0.882 -0.699 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 10