REMARK Name = BDB063726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -1.227 1.015 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -0.127 -1.019 1.752 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.217 -0.334 1.145 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.386 -0.151 1.928 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.501 -0.631 3.233 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.442 -1.307 3.808 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.077 0.123 -0.201 0.00 0.00 +0.073 A ATOM 8 C LIG 1 0.149 -0.043 -0.887 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -0.273 -1.496 3.076 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.196 -0.741 -0.285 0.00 0.00 +0.042 A ENDROOT BRANCH 8 11 ATOM 11 S LIG 1 0.453 0.616 -2.526 0.00 0.00 -0.087 S BRANCH 11 12 ATOM 12 C LIG 1 1.285 2.170 -2.223 0.00 0.00 +0.013 A ATOM 13 C LIG 1 1.205 2.886 -1.022 0.00 0.00 +0.015 A ATOM 14 C LIG 1 1.865 4.110 -0.875 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.607 4.637 -1.929 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.688 3.941 -3.132 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.031 2.715 -3.276 0.00 0.00 +0.015 A ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 N LIG 1 -2.176 0.725 -0.925 0.00 0.00 -0.191 N BRANCH 18 19 ATOM 19 S LIG 1 -3.138 -0.275 -1.907 0.00 0.00 +0.075 S ATOM 20 O LIG 1 -2.340 -1.362 -2.434 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.927 0.566 -2.785 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.291 -1.008 -0.760 0.00 0.00 +0.109 A ATOM 23 C LIG 1 -4.002 -2.246 -0.182 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -4.918 -2.819 0.702 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -6.127 -2.180 0.993 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -6.423 -0.958 0.384 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -5.510 -0.374 -0.500 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 -6.927 -2.851 1.876 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 -8.189 -2.269 2.177 0.00 0.00 +0.277 C ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 -2.700 2.039 -0.518 0.00 0.00 +0.251 C BRANCH 30 31 ATOM 31 C LIG 1 -2.862 2.991 -1.683 0.00 0.00 +0.324 C ATOM 32 O LIG 1 -2.065 3.208 -2.580 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.025 3.677 -1.633 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 -4.014 4.189 -2.470 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 7 18 BRANCH 1 35 ATOM 35 N LIG 1 2.157 -1.960 1.594 0.00 0.00 -0.192 N BRANCH 35 36 ATOM 36 S LIG 1 3.381 -1.118 2.409 0.00 0.00 +0.075 S ATOM 37 O LIG 1 2.806 -0.014 3.146 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 4.235 -2.095 3.055 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 5.888 0.716 -0.959 0.00 0.00 +0.120 A ATOM 40 C LIG 1 6.201 -0.549 -0.452 0.00 0.00 +0.047 A ATOM 41 C LIG 1 5.442 -1.114 0.574 0.00 0.00 +0.032 A ATOM 42 C LIG 1 4.349 -0.411 1.086 0.00 0.00 +0.109 A ATOM 43 C LIG 1 4.053 0.871 0.618 0.00 0.00 +0.032 A ATOM 44 C LIG 1 4.817 1.427 -0.414 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 6.382 2.387 -2.574 0.00 0.00 +0.277 C ATOM 46 O LIG 1 6.708 1.144 -1.965 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 2.481 -3.290 1.042 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 2.457 -4.362 2.122 0.00 0.00 +0.324 C ATOM 49 O LIG 1 1.731 -4.348 3.107 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 3.275 -5.413 1.863 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 3.832 -5.332 1.067 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16