REMARK Name = BDB043323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.846 -2.127 -0.297 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.258 -0.424 0.812 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.858 -1.075 -0.334 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.004 -0.613 -1.224 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.793 -0.695 1.921 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.289 0.698 0.587 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.180 0.087 2.022 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.059 0.833 1.818 0.00 0.00 -0.270 N ATOM 9 H LIG 1 -3.555 1.030 2.672 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.767 -0.555 1.165 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -5.524 0.161 3.329 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 -7.943 0.213 3.468 0.00 0.00 +0.048 C ATOM 13 C LIG 1 -6.682 -0.595 3.712 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 -2.554 1.993 0.216 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 -3.464 3.043 -0.382 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -4.312 3.805 0.433 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -5.157 4.769 -0.124 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -5.155 4.978 -1.501 0.00 0.00 +0.013 A ATOM 19 I LIG 1 -6.410 6.412 -2.330 0.00 0.00 -0.044 I ATOM 20 C LIG 1 -4.318 4.227 -2.325 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -3.476 3.263 -1.767 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.525 -1.415 -0.291 0.00 0.00 +0.234 C ATOM 23 N LIG 1 0.940 -1.048 0.976 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.194 -1.027 1.672 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.120 -1.129 -1.326 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.094 -0.175 1.253 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 3.424 -0.958 1.315 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 3.857 -1.833 0.120 0.00 0.00 -0.009 C ATOM 29 C LIG 1 4.960 -2.815 0.555 0.00 0.00 +0.003 C ATOM 30 C LIG 1 5.302 -3.823 -0.546 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.972 -3.328 -1.953 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.193 -1.829 -2.083 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.365 -1.020 -1.079 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 2.023 1.182 0.481 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 O LIG 1 0.662 1.681 0.674 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 0.579 1.825 1.636 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.929 2.334 0.992 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 O LIG 1 3.011 2.269 2.424 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 3.483 3.067 2.722 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 4.344 2.428 0.411 0.00 0.00 +0.037 C BRANCH 40 41 ATOM 41 C LIG 1 4.427 2.666 -1.110 0.00 0.00 -0.015 C ATOM 42 C LIG 1 3.721 3.952 -1.542 0.00 0.00 +0.007 C ATOM 43 C LIG 1 5.894 2.715 -1.546 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 44 ATOM 44 C LIG 1 -0.957 -3.059 -1.513 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -2.126 -4.066 -1.513 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -2.060 -5.038 -0.335 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -3.502 -3.404 -1.578 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19