REMARK Name = BDB045071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.104 0.421 -0.742 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.962 -0.175 -0.258 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.723 -0.680 0.972 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.446 -0.648 1.690 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.493 -1.235 1.325 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.398 -1.787 2.728 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.293 -2.826 2.870 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.013 -2.301 2.303 0.00 0.00 +0.080 C ATOM 9 C LIG 1 0.847 -1.877 0.863 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.794 -1.962 0.079 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.466 -1.293 0.440 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.578 -0.764 -1.000 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.965 -0.197 -1.258 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.538 0.381 -2.380 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.819 0.761 -2.053 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.468 1.240 -2.669 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.466 0.247 -1.399 0.00 0.00 +0.118 A ATOM 18 O LIG 1 0.897 1.113 -0.440 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 1.873 1.889 -0.994 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.026 1.558 -2.327 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.138 0.493 -2.583 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 2.771 3.036 -0.036 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.279 2.185 -0.043 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.359 0.843 0.232 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.578 0.230 0.421 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.682 0.482 0.173 0.00 0.00 +0.067 A ATOM 27 C LIG 1 6.344 1.673 -0.132 0.00 0.00 +0.090 A ATOM 28 C LIG 1 7.741 1.662 -0.266 0.00 0.00 +0.030 A ATOM 29 C LIG 1 8.425 0.449 -0.084 0.00 0.00 +0.002 A ATOM 30 C LIG 1 7.734 -0.729 0.227 0.00 0.00 +0.002 A ATOM 31 C LIG 1 6.338 -0.741 0.356 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.461 2.720 -0.246 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -5.348 0.678 -0.067 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -5.605 0.370 1.093 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.200 1.328 -0.915 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -8.443 0.518 -0.465 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -7.472 1.683 -0.354 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6