REMARK Name = BDB030210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.437 -3.307 1.223 0.00 0.00 +0.262 C ATOM 2 N LIG 1 2.449 -4.191 1.627 0.00 0.00 -0.228 N ATOM 3 H LIG 1 2.495 -4.405 2.625 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 4.377 -3.052 1.976 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.853 -0.640 -1.421 0.00 0.00 -0.016 A ATOM 6 C LIG 1 3.865 -1.332 -0.198 0.00 0.00 +0.024 A ATOM 7 C LIG 1 3.388 -2.651 -0.102 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.930 -3.297 -1.246 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.493 -4.566 -1.187 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.910 -2.623 -2.466 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 2.318 -3.410 -3.881 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.364 -1.305 -2.556 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 3.018 4.171 -2.579 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.944 3.095 -2.097 0.00 0.00 -0.050 A ATOM 15 C LIG 1 3.498 1.768 -2.002 0.00 0.00 +0.012 A ATOM 16 C LIG 1 4.332 0.747 -1.510 0.00 0.00 -0.018 A ATOM 17 C LIG 1 5.630 1.092 -1.101 0.00 0.00 +0.008 A ATOM 18 C LIG 1 6.080 2.412 -1.181 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.239 3.410 -1.673 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 1.041 -4.183 1.045 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 1.013 -4.449 0.051 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 0.101 -2.787 1.354 0.00 0.00 +0.045 S ATOM 23 O LIG 1 0.485 -2.284 2.654 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 0.182 -1.983 0.156 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.512 -3.530 1.468 0.00 0.00 +0.193 C BRANCH 25 26 ATOM 26 C LIG 1 -2.647 -2.544 1.681 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -2.575 -1.389 2.714 0.00 0.00 +0.117 C ATOM 28 N LIG 1 -3.393 -0.658 1.762 0.00 0.00 -0.267 N ATOM 29 C LIG 1 -3.839 0.628 1.821 0.00 0.00 +0.403 C ATOM 30 O LIG 1 -3.821 1.307 2.838 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 -2.970 -1.458 0.625 0.00 0.00 +0.117 C BRANCH 29 32 ATOM 32 O LIG 1 -4.328 1.021 0.618 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.941 2.325 0.452 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -6.157 2.498 1.371 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -5.431 2.337 -1.006 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -3.917 3.448 0.639 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 8