REMARK Name = BDB037161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.638 1.261 -1.017 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -0.017 0.824 -1.695 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.332 1.107 0.341 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.075 1.414 1.259 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.016 0.496 0.561 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.689 0.107 -0.559 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.905 -0.447 -0.371 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.480 -0.656 0.881 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.756 -0.238 2.007 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.503 0.344 1.851 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.632 -0.849 -1.474 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 3.012 -0.532 -2.717 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.848 -1.262 1.037 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.868 -0.232 1.157 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.226 0.224 2.377 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.169 1.131 2.111 0.00 0.00 +0.134 A ATOM 17 C LIG 1 7.425 1.250 0.733 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.572 0.350 0.140 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.094 1.746 -1.629 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -2.048 1.509 -3.058 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.373 3.074 -1.123 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -5.284 0.260 0.371 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -4.331 1.122 -0.183 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -3.263 0.608 -0.932 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.126 -0.771 -1.141 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -4.074 -1.628 -0.573 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -5.143 -1.117 0.173 0.00 0.00 +0.007 A BRANCH 22 29 ATOM 28 C LIG 1 -6.038 0.939 2.664 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.420 0.806 1.198 0.00 0.00 +0.032 C ENDBRANCH 22 29 BRANCH 25 30 ATOM 30 O LIG 1 -2.038 -1.209 -1.848 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -2.145 -2.492 -2.454 0.00 0.00 +0.277 C ENDBRANCH 25 30 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 8