REMARK Name = BDB057875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.686 0.118 1.781 0.00 0.00 +0.179 C ATOM 2 C LIG 1 -0.287 1.289 1.603 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -1.569 0.899 0.846 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -2.289 -0.346 1.460 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -3.509 -0.743 0.511 0.00 0.00 +0.095 C ATOM 6 C LIG 1 -4.341 0.478 0.083 0.00 0.00 -0.036 C ATOM 7 C LIG 1 -3.895 1.744 0.219 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -5.649 0.131 -0.599 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -6.533 -0.837 0.226 0.00 0.00 -0.022 C ATOM 10 C LIG 1 -7.766 -0.963 -0.722 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -7.946 0.483 -1.268 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -6.939 -0.256 1.602 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -5.715 -2.131 0.400 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -6.627 1.226 -1.025 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.385 -1.871 1.130 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -2.801 -0.014 2.895 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -1.261 -1.509 1.564 0.00 0.00 +0.016 C ATOM 18 C LIG 1 -2.542 2.111 0.754 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -0.004 -1.126 2.345 0.00 0.00 +0.045 C ENDROOT BRANCH 18 20 ATOM 20 O LIG 1 -1.961 3.062 -0.148 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 -2.544 3.842 -0.155 0.00 0.00 +0.210 HD ENDBRANCH 18 20 BRANCH 3 22 ATOM 22 O LIG 1 -1.137 0.576 -0.502 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -1.085 1.448 -0.958 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 5 24 ATOM 24 O LIG 1 -3.007 -1.288 -0.719 0.00 0.00 -0.384 OA ATOM 25 H LIG 1 -2.270 -0.699 -0.992 0.00 0.00 +0.211 HD ENDBRANCH 5 24 BRANCH 10 26 ATOM 26 C LIG 1 -9.094 -1.534 -0.157 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -8.962 -2.958 0.385 0.00 0.00 +0.012 C BRANCH 26 28 ATOM 28 C LIG 1 -10.166 -1.548 -1.231 0.00 0.00 -0.027 C ATOM 29 C LIG 1 -11.319 -0.863 -1.145 0.00 0.00 -0.027 C BRANCH 29 30 ATOM 30 C LIG 1 -12.440 -0.836 -2.171 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -12.536 -2.146 -2.969 0.00 0.00 +0.012 C BRANCH 30 32 ATOM 32 C LIG 1 -12.329 0.417 -3.089 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -13.403 0.441 -4.183 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -12.418 1.724 -2.287 0.00 0.00 +0.008 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 10 26 BRANCH 1 35 ATOM 35 O LIG 1 1.684 0.564 2.726 0.00 0.00 -0.461 OA BRANCH 35 36 ATOM 36 C LIG 1 2.885 -0.082 2.718 0.00 0.00 +0.307 C ATOM 37 O LIG 1 3.208 -0.967 1.941 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 C LIG 1 3.716 0.426 3.876 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 5.198 0.061 3.800 0.00 0.00 +0.011 C BRANCH 39 40 ATOM 40 C LIG 1 6.060 1.121 3.104 0.00 0.00 +0.001 C BRANCH 40 41 ATOM 41 C LIG 1 5.939 1.111 1.579 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 6.654 2.287 0.903 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 8.129 2.483 1.272 0.00 0.00 +0.004 C BRANCH 43 44 ATOM 44 C LIG 1 9.051 1.296 0.985 0.00 0.00 +0.027 C BRANCH 44 46 ATOM 45 C LIG 1 10.147 1.324 -1.305 0.00 0.00 -0.027 C ATOM 46 C LIG 1 9.152 0.963 -0.476 0.00 0.00 -0.031 C BRANCH 45 47 ATOM 47 C LIG 1 11.310 2.211 -0.979 0.00 0.00 +0.053 C BRANCH 47 49 ATOM 48 C LIG 1 12.988 0.266 -0.455 0.00 0.00 -0.031 C ATOM 49 C LIG 1 12.587 1.547 -0.535 0.00 0.00 -0.027 C BRANCH 48 50 ATOM 50 C LIG 1 12.266 -0.989 -0.854 0.00 0.00 +0.027 C BRANCH 50 51 ATOM 51 C LIG 1 13.195 -2.096 -1.375 0.00 0.00 +0.004 C BRANCH 51 52 ATOM 52 C LIG 1 13.627 -1.950 -2.839 0.00 0.00 +0.000 C BRANCH 52 54 ATOM 53 C LIG 1 15.131 -0.836 -4.524 0.00 0.00 +0.004 C ATOM 54 C LIG 1 14.588 -0.791 -3.103 0.00 0.00 -0.003 C ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 23