REMARK Name = BDB031146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 -0.440 1.198 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.973 0.279 2.352 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -1.683 0.124 3.059 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.092 1.325 2.333 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.576 1.241 1.130 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.131 0.123 0.445 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.493 -0.568 -0.398 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -2.415 -1.411 -0.304 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -1.580 -1.684 0.869 0.00 0.00 +0.145 C ATOM 10 C LIG 1 -0.622 -2.813 0.435 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -1.118 -3.237 -0.944 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -1.813 -1.993 -1.487 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.862 -0.114 -1.486 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 O LIG 1 -2.053 -4.308 -0.774 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.413 -4.516 -1.652 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -4.268 -0.227 0.898 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 C LIG 1 -4.008 3.441 1.851 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -3.908 1.952 2.022 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -4.370 1.230 0.953 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -4.567 1.697 0.073 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.474 1.435 3.048 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -5.664 -0.927 0.977 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -5.497 -2.455 0.874 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -6.630 -0.463 -0.131 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -6.316 -0.616 2.342 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 C LIG 1 1.620 2.173 0.674 0.00 0.00 +0.266 C ATOM 27 N LIG 1 1.902 2.251 -0.693 0.00 0.00 -0.295 N ATOM 28 C LIG 1 1.120 1.589 -1.728 0.00 0.00 +0.132 C ATOM 29 O LIG 1 2.220 2.870 1.494 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 3.083 2.992 -1.118 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 4.129 2.110 -1.760 0.00 0.00 -0.030 A ATOM 32 C LIG 1 4.801 1.138 -1.000 0.00 0.00 +0.014 A ATOM 33 C LIG 1 5.779 0.319 -1.578 0.00 0.00 -0.009 A ATOM 34 C LIG 1 6.083 0.482 -2.936 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.420 1.442 -3.702 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.448 2.252 -3.116 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 6.492 -0.678 -0.783 0.00 0.00 +0.042 A ATOM 38 C LIG 1 7.844 -0.794 -0.493 0.00 0.00 +0.053 A ATOM 39 C LIG 1 8.929 0.132 -0.912 0.00 0.00 +0.067 C ATOM 40 N LIG 1 8.189 -1.901 0.272 0.00 0.00 -0.252 NA ATOM 41 C LIG 1 7.108 -2.593 0.557 0.00 0.00 +0.156 A ATOM 42 S LIG 1 5.636 -1.985 -0.065 0.00 0.00 -0.075 S ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 9