REMARK Name = BDB061261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.944 -2.537 -4.082 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 3.718 -2.128 -2.948 0.00 0.00 +0.197 A ATOM 3 C LIG 1 2.568 -2.617 -2.176 0.00 0.00 +0.106 A ATOM 4 C LIG 1 2.342 -2.090 -0.901 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.250 -2.532 -0.130 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.417 -3.527 -0.672 0.00 0.00 +0.128 A ATOM 7 C LIG 1 0.641 -4.056 -1.944 0.00 0.00 +0.092 A ATOM 8 O LIG 1 3.170 -1.133 -0.357 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 4.283 -0.718 -1.069 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.716 -3.596 -2.695 0.00 0.00 +0.135 A ATOM 11 C LIG 1 4.589 -1.139 -2.303 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.125 0.264 -0.360 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.532 1.328 0.339 0.00 0.00 +0.015 A ATOM 14 C LIG 1 5.314 2.259 1.030 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.697 2.124 1.029 0.00 0.00 +0.117 A ATOM 16 C LIG 1 7.307 1.075 0.353 0.00 0.00 +0.046 A ATOM 17 C LIG 1 6.524 0.146 -0.337 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 7.499 3.008 1.686 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 6.940 3.671 2.124 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 -0.626 -4.001 0.076 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 -1.184 -4.568 -0.481 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 1.882 -4.154 -3.934 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 2.666 -3.737 -4.358 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 0.960 -1.945 1.239 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 -0.139 -0.969 1.228 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 0.194 0.277 0.515 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -0.649 1.507 0.945 0.00 0.00 +0.100 C ATOM 28 N LIG 1 -2.000 1.204 1.454 0.00 0.00 -0.300 NA ATOM 29 C LIG 1 -1.885 0.234 2.571 0.00 0.00 +0.100 C ATOM 30 C LIG 1 -0.617 -0.666 2.582 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 -2.859 0.686 0.371 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -4.370 0.830 0.678 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.805 2.302 0.856 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.395 2.892 -0.421 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.636 2.126 -0.881 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -6.607 0.642 -0.508 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.181 0.115 -0.423 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8