REMARK Name = BDB030000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.671 -1.227 0.770 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.981 -1.194 1.756 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.782 0.030 0.511 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.612 -0.385 -0.097 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.587 -0.600 -1.098 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.932 -0.033 1.730 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.126 1.487 -0.499 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.060 0.982 0.260 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.872 0.550 -0.356 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.758 0.626 -1.744 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.635 0.215 -2.356 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.811 1.126 -2.508 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 4.671 1.224 -4.223 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.987 1.554 -1.893 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.719 2.663 2.723 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.944 2.457 1.527 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.683 1.934 1.456 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.365 1.942 0.113 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.413 2.458 -0.618 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.344 2.758 0.259 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.549 -2.849 0.267 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.407 -3.619 1.141 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.734 -2.873 -1.169 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.151 -3.240 0.665 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 -2.194 -2.255 0.125 0.00 0.00 +0.032 C ATOM 26 C LIG 1 -3.575 -2.507 0.797 0.00 0.00 +0.084 C ATOM 27 N LIG 1 -4.483 -1.492 0.308 0.00 0.00 -0.261 N ATOM 28 C LIG 1 -4.827 -1.858 -1.052 0.00 0.00 +0.080 C ATOM 29 C LIG 1 -5.085 -3.363 -0.918 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -3.595 -1.571 -1.931 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -4.530 -0.227 0.840 0.00 0.00 +0.404 C ATOM 32 O LIG 1 -3.981 0.079 1.890 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -4.261 -3.793 0.310 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -2.328 -2.290 -1.420 0.00 0.00 +0.009 C BRANCH 31 35 ATOM 35 O LIG 1 -5.246 0.618 0.058 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.401 2.014 0.416 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -4.050 2.737 0.430 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -6.152 2.172 1.742 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.263 2.609 -0.709 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8