REMARK Name = BDB031427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 -0.105 -0.830 0.00 0.00 +0.118 C ATOM 2 N LIG 1 -0.156 1.344 -0.463 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.941 1.629 0.327 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.335 2.713 0.706 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.629 0.369 0.590 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.775 0.167 1.340 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.320 -1.129 1.408 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.661 -2.168 0.707 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.504 -1.934 -0.050 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.984 -0.649 -0.104 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.526 -0.764 -0.241 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -1.923 -2.082 -0.534 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.050 -2.672 0.052 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -3.812 -1.969 0.981 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -3.421 -0.685 1.338 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -2.289 -0.107 0.749 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 C LIG 1 -4.966 -2.568 1.575 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -5.902 -3.059 2.053 0.00 0.00 -0.191 NA ENDBRANCH 14 17 ENDBRANCH 1 11 BRANCH 1 21 ATOM 19 C LIG 1 -1.230 0.326 -4.624 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -1.109 -0.467 -3.367 0.00 0.00 +0.023 C ATOM 21 C LIG 1 0.020 -0.210 -2.377 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -0.003 -1.476 -3.219 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 1.038 0.719 -2.860 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 1.875 0.605 -2.377 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.572 -1.371 2.248 0.00 0.00 +0.085 C ATOM 26 C LIG 1 4.212 -1.406 3.735 0.00 0.00 +0.046 C ATOM 27 C LIG 1 5.363 -2.635 1.881 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 5.468 -0.272 2.051 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 5.593 -0.174 1.092 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 7 25 BRANCH 2 30 ATOM 30 C LIG 1 -0.855 2.405 -1.198 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -1.967 3.078 -0.421 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -3.243 2.769 -0.780 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -4.248 3.340 -0.070 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -4.047 4.218 0.981 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -5.370 4.882 1.844 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -2.741 4.537 1.329 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -1.686 3.961 0.621 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8