REMARK Name = BDB064057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.224 -2.253 2.959 0.00 0.00 -0.291 OA ATOM 2 C LIG 1 1.513 -1.760 2.090 0.00 0.00 +0.177 C ATOM 3 C LIG 1 0.566 -0.606 2.363 0.00 0.00 +0.120 C ATOM 4 C LIG 1 -0.845 -0.956 1.843 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.660 0.227 1.324 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.028 1.372 1.019 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.395 1.552 1.163 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -0.889 -2.034 0.758 0.00 0.00 +0.177 C ATOM 9 O LIG 1 -1.927 -2.651 0.515 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 0.353 -2.333 0.012 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.351 -2.761 -1.321 0.00 0.00 +0.128 A ATOM 12 C LIG 1 1.548 -3.105 -1.953 0.00 0.00 +0.050 A ATOM 13 C LIG 1 2.755 -3.015 -1.258 0.00 0.00 +0.050 A ATOM 14 C LIG 1 2.761 -2.576 0.064 0.00 0.00 +0.128 A ATOM 15 C LIG 1 1.185 0.686 1.819 0.00 0.00 +0.016 C ATOM 16 C LIG 1 1.561 -2.237 0.697 0.00 0.00 +0.073 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 -0.813 -2.813 -2.031 0.00 0.00 -0.506 OA ATOM 18 H LIG 1 -0.677 -3.297 -2.864 0.00 0.00 +0.292 HD ENDBRANCH 11 17 BRANCH 15 19 ATOM 19 N LIG 1 2.533 0.896 2.067 0.00 0.00 -0.345 N ATOM 20 H LIG 1 3.008 0.192 2.639 0.00 0.00 +0.146 HD BRANCH 19 21 ATOM 21 C LIG 1 3.374 2.017 1.666 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 4.007 1.766 0.281 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 N LIG 1 4.901 0.593 0.303 0.00 0.00 -0.312 NA ATOM 24 H LIG 1 4.373 -0.182 0.722 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C LIG 1 5.337 0.192 -1.037 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 6.220 1.216 -1.758 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 O LIG 1 6.811 0.625 -2.917 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 7.534 0.052 -2.601 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 BRANCH 14 29 ATOM 29 O LIG 1 3.951 -2.430 0.716 0.00 0.00 -0.506 OA ATOM 30 H LIG 1 4.653 -2.902 0.238 0.00 0.00 +0.292 HD ENDBRANCH 14 29 BRANCH 5 31 ATOM 31 N LIG 1 -3.036 0.025 1.227 0.00 0.00 -0.345 N ATOM 32 H LIG 1 -3.249 -0.974 1.116 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.970 0.872 0.485 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 -5.421 0.441 0.781 0.00 0.00 +0.099 C BRANCH 34 35 ATOM 35 N LIG 1 -6.449 1.243 0.094 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 -7.345 1.061 0.553 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.574 0.863 -1.326 0.00 0.00 +0.108 C BRANCH 37 38 ATOM 38 C LIG 1 -7.637 1.748 -1.993 0.00 0.00 +0.171 C BRANCH 38 39 ATOM 39 O LIG 1 -7.307 3.122 -1.799 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 -6.926 3.160 -0.897 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 16