REMARK Name = BDB056994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 0.175 -0.739 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.826 -0.172 0.329 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.053 -0.723 0.043 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.417 -0.883 -1.128 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.308 0.224 1.630 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.083 0.804 1.350 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.001 1.239 -0.114 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.581 -0.883 -2.381 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.514 0.002 -2.864 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.945 -1.045 -1.167 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.097 -2.038 -0.458 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.563 -1.830 -2.857 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.521 -0.382 -1.867 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.771 -1.109 -0.934 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.500 -1.586 -1.261 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.953 -1.348 -2.529 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.698 -0.614 -3.461 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.971 -0.138 -3.133 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.348 1.625 0.528 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.230 0.980 -0.482 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.843 0.130 -1.510 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.227 -0.343 -2.415 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.211 0.601 -1.383 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.592 1.244 -0.419 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.405 1.905 2.184 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.687 2.561 2.124 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.985 -1.097 1.224 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 C LIG 1 -3.115 -2.635 1.454 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.741 -3.238 1.809 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -3.672 -3.388 0.230 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.061 -2.891 2.648 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -4.268 -0.469 0.917 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -4.751 -0.770 0.080 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -4.492 0.841 1.219 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -3.783 1.520 1.946 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.596 1.255 0.561 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.062 2.623 0.680 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -5.028 3.612 0.128 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.458 2.954 2.123 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.319 2.686 -0.201 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10