REMARK Name = BDB041367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.681 1.206 1.163 0.00 0.00 -0.039 A ATOM 2 C LIG 1 2.106 2.395 0.545 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.187 3.394 0.136 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.177 3.186 0.372 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.110 4.513 -0.230 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.269 5.347 -0.775 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.645 2.021 1.023 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.424 4.648 -0.523 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.319 1.065 1.415 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.716 0.128 1.517 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 5.741 0.126 1.452 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.936 -0.324 0.264 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.576 -0.762 -0.917 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.913 -0.860 -1.214 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.035 -1.323 -2.450 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.794 -1.516 -2.930 0.00 0.00 -0.247 N ATOM 17 C LIG 1 5.629 -2.015 -4.268 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.832 -1.185 -2.013 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.439 -1.209 -2.024 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.800 -0.774 -0.860 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.512 -0.324 0.275 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.182 -1.147 2.207 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.770 -0.881 3.632 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.428 -0.221 4.423 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.613 -1.479 3.989 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 0.163 -1.990 3.276 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.104 1.723 1.315 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.857 1.130 0.189 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -4.275 0.971 0.603 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -5.199 0.038 -0.235 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -4.896 -1.373 -0.297 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -3.905 -1.864 0.498 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -2.614 -1.342 0.548 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -1.631 -1.859 1.339 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -1.948 -2.951 2.052 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -3.187 -3.567 2.036 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -4.181 -3.010 1.234 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.283 -0.137 -0.298 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -5.391 0.547 -1.646 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -6.462 1.564 -1.959 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -6.612 0.148 -2.439 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -0.926 -3.416 2.826 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -1.250 -4.205 3.292 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9