REMARK Name = BDB020880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.163 -1.110 1.907 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.149 -0.632 1.745 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.678 -0.164 0.457 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.851 0.813 0.614 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.935 0.230 1.534 0.00 0.00 +0.088 C ATOM 6 C LIG 1 2.323 -0.230 2.860 0.00 0.00 +0.042 C ATOM 7 C LIG 1 1.143 -1.172 2.668 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.421 -1.934 2.791 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 2.333 1.246 -0.770 0.00 0.00 +0.220 C ATOM 10 N LIG 1 3.411 2.101 -0.791 0.00 0.00 -0.310 N ATOM 11 H LIG 1 4.125 1.945 -0.082 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.740 0.916 -1.796 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 C LIG 1 3.951 2.525 -2.065 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 4.905 3.650 -1.824 0.00 0.00 +0.007 A ATOM 15 S LIG 1 6.596 3.385 -1.908 0.00 0.00 -0.100 S ATOM 16 C LIG 1 6.935 5.021 -1.543 0.00 0.00 +0.045 A ATOM 17 C LIG 1 5.787 5.759 -1.361 0.00 0.00 +0.008 A ATOM 18 C LIG 1 4.614 4.967 -1.524 0.00 0.00 +0.013 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 5 19 ATOM 19 N LIG 1 3.697 -0.850 0.908 0.00 0.00 -0.308 N ATOM 20 H LIG 1 3.320 -1.789 0.911 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 4.925 -0.621 0.319 0.00 0.00 +0.244 C ATOM 22 O LIG 1 5.473 0.476 0.340 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 5.575 -1.779 -0.347 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.830 -2.792 -0.965 0.00 0.00 +0.013 A ATOM 25 C LIG 1 5.485 -3.857 -1.587 0.00 0.00 +0.001 A ATOM 26 C LIG 1 6.879 -3.909 -1.602 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.624 -2.893 -1.004 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.974 -1.826 -0.382 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 1 29 ATOM 29 C LIG 1 -2.273 -0.573 0.955 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 N LIG 1 -3.542 -0.210 1.674 0.00 0.00 -0.292 NA ATOM 31 C LIG 1 -4.246 -1.373 2.223 0.00 0.00 +0.106 C BRANCH 30 32 ATOM 32 C LIG 1 -3.352 0.867 2.690 0.00 0.00 +0.057 C ATOM 33 C LIG 1 -2.760 2.150 2.045 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -3.018 3.441 2.825 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -3.197 3.180 4.309 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.392 2.267 4.564 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.645 1.248 3.445 0.00 0.00 +0.019 C ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -2.442 -1.565 -0.217 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -3.456 -1.092 -1.263 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 -3.556 -2.084 -2.426 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -4.571 -1.605 -3.474 0.00 0.00 +0.084 C BRANCH 41 43 ATOM 42 C LIG 1 -5.390 -1.824 -5.725 0.00 0.00 +0.104 C ATOM 43 N LIG 1 -4.621 -2.476 -4.662 0.00 0.00 -0.308 NA ATOM 44 C LIG 1 -5.210 -3.783 -4.361 0.00 0.00 +0.104 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 1 29 TORSDOF 13