REMARK Name = BDB033292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.321 -2.417 0.836 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.946 -2.474 0.639 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.293 -3.659 0.657 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.031 -4.765 0.840 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.359 -4.812 1.013 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.980 -3.619 0.996 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.190 -1.296 0.440 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.193 -1.296 0.044 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.036 0.118 -0.542 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.545 0.306 -1.940 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.078 0.320 -1.855 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.602 0.847 -0.582 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.722 1.874 -0.019 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.356 1.289 0.373 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.533 -0.257 -0.496 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.987 1.335 -0.722 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.032 0.230 -1.037 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.321 0.788 -1.353 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.009 1.359 -0.233 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.266 0.319 0.862 0.00 0.00 +0.103 C ATOM 21 C LIG 1 5.945 -0.340 1.270 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.157 -0.836 0.058 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.165 -0.748 0.371 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.940 -1.129 -0.546 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.794 -0.676 0.687 0.00 0.00 +0.097 S ATOM 26 O LIG 1 10.387 -1.893 0.189 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.973 -0.237 2.050 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.258 0.584 -0.349 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 11.566 1.175 0.018 0.00 0.00 +0.132 C ATOM 30 C LIG 1 10.214 0.253 -1.794 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.017 -1.242 0.840 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.182 0.450 2.019 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.341 -0.675 2.056 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.877 -1.126 3.299 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.261 -0.470 4.474 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.090 0.644 4.408 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.436 1.273 5.538 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.552 1.120 3.190 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.699 0.407 0.050 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -5.640 1.014 0.738 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -5.056 2.024 0.356 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.145 1.015 -1.219 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.702 2.437 -1.105 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -7.311 3.112 -2.309 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -6.021 2.589 -2.645 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -6.064 1.115 -2.293 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -7.440 -1.943 -0.363 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.470 -0.740 0.585 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -8.903 -0.339 0.941 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11