REMARK Name = BDB033605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.416 0.009 -2.184 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.137 -0.926 -2.470 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.265 0.616 -1.139 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -1.432 0.077 -0.536 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -1.750 1.002 0.440 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -2.840 0.904 1.298 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.662 -0.223 1.139 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -3.351 -1.192 0.159 0.00 0.00 +0.052 A ATOM 9 O LIG 1 -0.834 2.005 0.428 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -2.240 -1.066 -0.696 0.00 0.00 +0.138 A ATOM 11 N LIG 1 0.107 1.759 -0.556 0.00 0.00 -0.060 NA BRANCH 7 12 ATOM 12 C LIG 1 -4.857 -0.410 2.051 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 -6.099 -0.571 1.307 0.00 0.00 -0.267 N ATOM 14 N LIG 1 -6.654 -1.794 1.175 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -7.756 -1.564 0.456 0.00 0.00 +0.134 A ATOM 16 C LIG 1 -7.918 -0.203 0.142 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -6.832 0.419 0.713 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 10 18 ATOM 18 O LIG 1 -1.870 -1.963 -1.661 0.00 0.00 -0.461 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.724 -3.080 -1.885 0.00 0.00 +0.444 C ATOM 20 F LIG 1 -3.917 -2.629 -2.347 0.00 0.00 -0.204 F ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 1.899 0.509 -2.765 0.00 0.00 +0.082 S ATOM 22 O LIG 1 2.367 -0.563 -3.625 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 1.718 1.839 -3.305 0.00 0.00 -0.150 OA BRANCH 21 27 ATOM 24 C LIG 1 4.552 0.543 0.858 0.00 0.00 +0.121 A ATOM 25 N LIG 1 4.538 1.631 0.063 0.00 0.00 -0.203 NA ATOM 26 C LIG 1 3.732 1.605 -1.030 0.00 0.00 +0.247 A ATOM 27 C LIG 1 2.950 0.511 -1.357 0.00 0.00 +0.211 A ATOM 28 C LIG 1 3.031 -0.620 -0.540 0.00 0.00 +0.155 A ATOM 29 C LIG 1 3.824 -0.601 0.604 0.00 0.00 +0.084 A BRANCH 24 32 ATOM 30 C LIG 1 6.980 0.856 4.136 0.00 0.00 +0.106 C ATOM 31 C LIG 1 6.110 0.734 2.968 0.00 0.00 -0.099 C ATOM 32 C LIG 1 5.398 0.645 2.004 0.00 0.00 -0.046 C ENDBRANCH 24 32 BRANCH 26 33 ATOM 33 O LIG 1 3.772 2.693 -1.866 0.00 0.00 -0.478 OA ATOM 34 C LIG 1 4.421 3.833 -1.314 0.00 0.00 +0.279 C ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.283 -1.739 -0.807 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 3.113 -2.824 -1.231 0.00 0.00 +0.277 C ENDBRANCH 28 35 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 10