REMARK Name = BDB031175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.343 0.277 -1.069 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.649 1.068 -1.952 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.233 1.031 -2.312 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.244 1.629 -3.719 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.312 2.725 -3.640 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.300 2.212 -2.584 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.457 0.609 -0.648 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.440 1.882 -1.353 0.00 0.00 +0.128 A ATOM 9 N LIG 1 -0.115 1.481 -0.079 0.00 0.00 -0.344 N ATOM 10 H LIG 1 -0.370 0.605 0.369 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.593 2.495 0.519 0.00 0.00 +0.040 A ATOM 12 C LIG 1 0.676 3.478 -0.439 0.00 0.00 +0.134 A ATOM 13 N LIG 1 0.038 3.092 -1.587 0.00 0.00 -0.239 NA BRANCH 11 14 ATOM 14 C LIG 1 1.089 2.416 1.918 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 2.369 1.621 2.039 0.00 0.00 -0.042 A ATOM 16 C LIG 1 3.609 2.223 1.787 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.791 1.484 1.883 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.758 0.126 2.228 0.00 0.00 -0.010 A ATOM 19 C LIG 1 3.517 -0.475 2.474 0.00 0.00 +0.009 A ATOM 20 C LIG 1 2.334 0.263 2.377 0.00 0.00 +0.004 A BRANCH 18 21 ATOM 21 C LIG 1 5.991 -0.655 2.338 0.00 0.00 +0.042 A ATOM 22 C LIG 1 6.479 -1.427 3.386 0.00 0.00 +0.053 A ATOM 23 C LIG 1 5.859 -1.621 4.724 0.00 0.00 +0.067 C ATOM 24 N LIG 1 7.680 -2.075 3.132 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 8.094 -1.776 1.923 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.088 -0.732 1.014 0.00 0.00 -0.075 S ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -2.935 2.886 -4.908 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.262 3.249 -5.511 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.742 -1.092 -0.658 0.00 0.00 +0.164 C BRANCH 29 32 ATOM 30 C LIG 1 -2.814 -0.957 3.140 0.00 0.00 +0.109 C ATOM 31 C LIG 1 -2.235 -0.894 1.754 0.00 0.00 +0.211 C ATOM 32 N LIG 1 -3.097 -1.274 0.756 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -4.088 -1.166 0.956 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -1.077 -0.541 1.541 0.00 0.00 -0.276 OA ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -3.254 -2.277 -1.541 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -4.775 -2.488 -1.429 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -2.905 -2.055 -3.024 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -2.550 -3.576 -1.091 0.00 0.00 +0.013 C ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 8