REMARK Name = BDB045168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.328 -1.958 0.907 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.740 -0.774 0.435 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.361 -0.679 0.209 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.450 -1.783 0.461 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.116 -2.970 0.929 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.491 -3.057 1.149 0.00 0.00 +0.004 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.495 1.157 0.741 0.00 0.00 +0.403 C ATOM 8 N LIG 1 5.043 -0.132 0.631 0.00 0.00 -0.266 N ATOM 9 C LIG 1 4.490 -0.860 1.760 0.00 0.00 +0.120 C ATOM 10 C LIG 1 3.824 -2.106 1.148 0.00 0.00 +0.052 C ATOM 11 C LIG 1 4.677 -2.328 -0.118 0.00 0.00 +0.124 C ATOM 12 C LIG 1 5.008 -0.917 -0.591 0.00 0.00 +0.126 C ATOM 13 O LIG 1 5.506 1.785 1.792 0.00 0.00 -0.226 OA BRANCH 11 14 ATOM 14 C LIG 1 4.054 -3.161 -1.199 0.00 0.00 +0.310 C ATOM 15 O LIG 1 3.878 -2.843 -2.362 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 3.753 -4.407 -0.781 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 3.361 -4.831 -1.574 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 7 18 ATOM 18 O LIG 1 5.926 1.642 -0.453 0.00 0.00 -0.451 OA BRANCH 18 20 ATOM 19 C LIG 1 7.881 3.019 -0.078 0.00 0.00 +0.048 C ATOM 20 C LIG 1 6.409 2.992 -0.444 0.00 0.00 +0.230 C ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 O LIG 1 -0.052 0.544 -0.244 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.430 0.719 -0.581 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 -2.241 1.132 0.644 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 -3.671 1.348 0.314 0.00 0.00 +0.086 A ATOM 25 C LIG 1 -4.380 2.523 0.187 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -4.057 3.954 0.316 0.00 0.00 +0.088 C ATOM 27 O LIG 1 -5.671 2.201 -0.125 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 -5.680 0.831 -0.175 0.00 0.00 +0.228 A ATOM 29 N LIG 1 -4.507 0.279 0.077 0.00 0.00 -0.214 NA BRANCH 28 30 ATOM 30 C LIG 1 -6.952 0.190 -0.496 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -8.117 0.931 -0.745 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -9.322 0.290 -1.050 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -9.376 -1.101 -1.111 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.229 -1.852 -0.866 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.026 -1.210 -0.561 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 10