REMARK Name = BDB042938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.260 -0.891 1.774 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.728 -1.904 0.961 0.00 0.00 +0.187 A ATOM 3 N LIG 1 2.105 -3.189 1.145 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 3.000 -3.399 2.123 0.00 0.00 +0.247 A ATOM 5 N LIG 1 3.511 -2.463 2.946 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.119 -1.182 2.778 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.762 -1.622 -0.021 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.600 -1.576 0.548 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.474 -2.201 -0.538 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.163 -1.185 -1.483 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.326 -1.199 -0.539 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.920 -2.584 -0.164 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.568 -3.228 -1.192 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.779 -2.507 -1.199 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.613 -1.145 -1.257 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -5.879 -1.554 -0.414 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -6.035 -0.808 0.910 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.991 -3.062 -0.156 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.859 0.234 -1.964 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C LIG 1 -4.089 1.499 -1.546 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -4.289 1.970 -0.108 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C LIG 1 -3.496 3.251 0.161 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -3.670 3.680 1.543 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -4.661 3.828 1.735 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -3.215 4.581 1.680 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 1.917 0.439 1.693 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 3.032 1.011 -0.443 0.00 0.00 +0.082 A ATOM 28 C LIG 1 1.960 1.058 0.463 0.00 0.00 +0.143 A ATOM 29 C LIG 1 0.844 1.853 0.163 0.00 0.00 +0.050 A ATOM 30 C LIG 1 0.761 2.520 -1.059 0.00 0.00 +0.042 A ATOM 31 C LIG 1 1.797 2.398 -1.977 0.00 0.00 +0.124 A ATOM 32 F LIG 1 1.704 3.022 -3.158 0.00 0.00 -0.205 F ATOM 33 C LIG 1 2.928 1.647 -1.687 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 5.238 0.645 0.667 0.00 0.00 -0.295 N ATOM 35 C LIG 1 4.242 0.211 -0.212 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.307 -0.846 -0.842 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 5.452 2.012 1.194 0.00 0.00 +0.070 C ATOM 38 C LIG 1 5.605 3.068 0.099 0.00 0.00 +0.028 C ATOM 39 C LIG 1 4.447 2.441 2.258 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 7.471 -0.208 0.006 0.00 0.00 +0.024 C ATOM 41 C LIG 1 6.293 -0.329 0.961 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 13