REMARK Name = BDB041397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 1.787 0.362 0.00 0.00 -0.019 A ATOM 2 C LIG 1 1.143 3.181 0.225 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.104 3.685 -0.562 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.071 5.121 -0.544 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.061 5.669 0.234 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.738 2.769 -1.238 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.549 1.381 -1.136 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.038 4.474 0.950 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.493 0.917 -0.330 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.487 1.195 1.200 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 3.971 -0.807 -0.774 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.166 -1.372 -0.200 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.050 -1.524 1.151 0.00 0.00 +0.144 A ATOM 14 C LIG 1 4.876 -0.458 2.033 0.00 0.00 +0.100 A ATOM 15 N LIG 1 4.725 -0.648 3.370 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 4.799 -1.908 3.830 0.00 0.00 +0.213 A ATOM 17 C LIG 1 5.014 -3.017 3.031 0.00 0.00 +0.070 A ATOM 18 C LIG 1 4.884 0.976 1.543 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.818 1.357 0.599 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 5.146 -2.814 1.661 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.006 0.737 -0.723 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 5.045 -0.933 -3.116 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.875 -1.325 -2.222 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 4.647 -2.031 5.179 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 4.774 -2.961 5.413 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -1.511 0.449 -1.883 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -2.851 0.317 -1.141 0.00 0.00 -0.034 A ATOM 28 C LIG 1 -4.072 0.767 -1.706 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -4.144 1.403 -3.066 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.245 0.606 -0.932 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -6.535 0.956 -1.240 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -7.309 0.633 -0.218 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -6.521 0.099 0.731 0.00 0.00 -0.247 N ATOM 34 C LIG 1 -7.118 -0.286 1.982 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -5.208 0.025 0.334 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -4.024 -0.454 0.915 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -2.861 -0.269 0.143 0.00 0.00 +0.010 A BRANCH 36 38 ATOM 38 C LIG 1 -4.024 -1.081 2.278 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -4.630 -2.450 2.486 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.146 -2.280 2.567 0.00 0.00 +0.009 C ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -0.908 -0.931 -2.213 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 -1.746 -1.657 -3.225 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -2.053 -1.252 -4.333 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.137 -2.874 -2.804 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -2.686 -3.219 -3.541 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 7 26 TORSDOF 10