REMARK Name = BDB013353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 1.018 -0.463 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.016 -0.206 -0.626 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.536 0.089 -0.721 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.950 1.022 0.421 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.168 2.348 0.374 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.465 3.121 1.677 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.649 2.107 0.278 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.131 2.937 0.749 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.637 -1.269 0.413 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.444 -0.971 1.772 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.121 -1.976 2.687 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.011 -3.293 2.255 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.408 -4.529 3.383 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.166 -3.611 0.913 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.483 -2.605 -0.002 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.402 -1.154 -0.873 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.941 -1.841 0.226 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.702 -2.997 0.035 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.340 -3.830 1.399 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.943 -3.484 -1.246 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.416 -2.812 -2.347 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.651 -1.659 -2.162 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.231 0.897 -0.840 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.560 1.599 -2.142 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.541 1.861 -3.228 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.140 3.012 -2.464 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.246 1.250 0.285 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 3.499 0.416 0.140 0.00 0.00 -0.203 N BRANCH 28 30 ATOM 29 C LIG 1 3.522 -2.000 0.673 0.00 0.00 +0.148 A ATOM 30 C LIG 1 3.613 -0.668 1.095 0.00 0.00 +0.089 A ATOM 31 C LIG 1 3.791 -0.414 2.460 0.00 0.00 +0.028 A ATOM 32 C LIG 1 3.896 -1.469 3.370 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.818 -2.790 2.929 0.00 0.00 +0.003 A ATOM 34 C LIG 1 3.629 -3.060 1.575 0.00 0.00 +0.043 A BRANCH 29 36 ATOM 35 C LIG 1 3.168 -2.587 -1.795 0.00 0.00 +0.135 C ATOM 36 N LIG 1 3.326 -2.304 -0.668 0.00 0.00 -0.348 NA ENDBRANCH 29 36 ENDBRANCH 28 30 BRANCH 28 37 ATOM 37 S LIG 1 4.922 1.332 -0.126 0.00 0.00 +0.043 S ATOM 38 O LIG 1 5.449 1.770 1.149 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 4.644 2.289 -1.176 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 6.028 0.115 -0.813 0.00 0.00 +0.218 C ENDBRANCH 28 37 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 -2.515 3.236 -0.843 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -3.984 3.465 -1.049 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -4.731 2.751 -1.696 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.443 4.558 -0.417 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -5.398 4.588 -0.637 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12