REMARK Name = BDB009894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.328 -0.351 -0.552 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.971 -0.835 -0.011 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.238 -0.126 -0.566 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.959 1.343 -0.857 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.762 1.567 -1.800 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.340 3.053 -1.609 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.452 0.703 -1.450 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.525 0.941 -2.019 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.113 -2.353 -0.196 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.021 -2.932 -1.469 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.220 -4.304 -1.646 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.514 -5.112 -0.551 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.776 -6.799 -0.769 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.599 -4.564 0.724 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.399 -3.190 0.901 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.440 -0.289 0.367 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -3.594 0.437 1.558 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -4.738 0.260 2.328 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -4.959 1.158 3.767 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -5.687 -0.658 1.913 0.00 0.00 +0.130 A ATOM 21 N LIG 1 -5.560 -1.401 0.793 0.00 0.00 -0.262 NA ATOM 22 C LIG 1 -4.447 -1.202 0.049 0.00 0.00 +0.114 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.564 -0.921 0.066 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 3.419 -2.668 -0.322 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.343 -1.788 -0.956 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.499 0.119 0.686 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 1.754 1.157 1.939 0.00 0.00 -0.024 S ATOM 28 O LIG 1 0.480 1.660 1.463 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 1.808 0.447 3.207 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 2.916 2.592 2.069 0.00 0.00 +0.080 C ATOM 31 C LIG 1 2.472 3.498 3.238 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.333 2.071 2.357 0.00 0.00 +0.035 C ATOM 33 C LIG 1 2.878 3.413 0.770 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.105 1.396 -3.306 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -0.977 -0.004 -3.860 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.943 -0.744 -3.971 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.288 -0.347 -4.189 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.947 0.313 -3.873 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10