REMARK Name = BDB033592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.200 -2.026 -1.079 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.934 -1.846 -2.045 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.270 -1.768 -0.083 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.090 -1.450 -0.338 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.624 -1.264 0.922 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.951 -0.934 1.173 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.784 -0.782 0.051 0.00 0.00 -0.019 A ATOM 8 C LIG 1 3.263 -0.960 -1.249 0.00 0.00 +0.052 A ATOM 9 O LIG 1 0.654 -1.449 1.855 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.914 -1.297 -1.470 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -0.539 -1.761 1.226 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 1.331 -1.475 -2.696 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 2.186 -1.462 -3.833 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 5.238 -0.413 0.247 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 5.385 0.982 0.638 0.00 0.00 -0.267 N ATOM 16 N LIG 1 5.558 1.304 1.937 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 5.667 2.635 1.921 0.00 0.00 +0.134 A ATOM 18 C LIG 1 5.580 3.164 0.620 0.00 0.00 +0.041 A ATOM 19 C LIG 1 5.405 2.069 -0.192 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 -2.842 -2.179 -0.819 0.00 0.00 +0.082 S ATOM 21 O LIG 1 -3.459 -2.116 -2.132 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.033 -3.350 0.009 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -2.939 0.538 -0.499 0.00 0.00 +0.154 A ATOM 24 C LIG 1 -3.303 -0.706 0.019 0.00 0.00 +0.211 A ATOM 25 C LIG 1 -4.037 -0.731 1.189 0.00 0.00 +0.246 A ATOM 26 N LIG 1 -4.385 0.398 1.864 0.00 0.00 -0.210 NA ATOM 27 C LIG 1 -3.976 1.599 1.376 0.00 0.00 +0.114 A ATOM 28 C LIG 1 -3.254 1.704 0.196 0.00 0.00 +0.077 A BRANCH 27 29 ATOM 29 C LIG 1 -4.338 2.853 2.140 0.00 0.00 +0.390 C ATOM 30 F LIG 1 -5.166 3.673 1.429 0.00 0.00 -0.202 F ATOM 31 F LIG 1 -3.247 3.615 2.444 0.00 0.00 -0.202 F ENDBRANCH 27 29 BRANCH 23 33 ATOM 32 C LIG 1 -2.988 1.196 -2.716 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -2.208 0.635 -1.655 0.00 0.00 -0.493 OA ENDBRANCH 23 33 BRANCH 25 34 ATOM 34 O LIG 1 -4.523 -1.921 1.668 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 -4.989 -1.865 3.011 0.00 0.00 +0.279 C ENDBRANCH 25 34 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9