REMARK Name = BDB002960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 0.579 0.836 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.516 -0.640 0.691 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.895 -1.853 0.352 0.00 0.00 +0.302 C ATOM 4 O LIG 1 0.284 -1.936 0.026 0.00 0.00 -0.265 OA ATOM 5 C LIG 1 -1.766 -3.147 0.371 0.00 0.00 +0.302 C ATOM 6 O LIG 1 -1.220 -4.232 0.199 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 -3.154 -3.019 0.567 0.00 0.00 -0.285 N ATOM 8 C LIG 1 -3.751 -1.678 0.512 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -2.857 -0.673 1.261 0.00 0.00 +0.135 C BRANCH 8 10 ATOM 10 C LIG 1 -5.175 -1.603 1.036 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -6.215 -1.206 0.180 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -7.530 -1.135 0.645 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.821 -1.456 1.969 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.799 -1.851 2.830 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.484 -1.923 2.369 0.00 0.00 +0.005 A ENDBRANCH 8 10 BRANCH 7 16 ATOM 16 C LIG 1 -3.970 -4.205 0.276 0.00 0.00 +0.113 C BRANCH 16 17 ATOM 17 C LIG 1 -4.297 -4.347 -1.215 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 -5.248 -5.489 -1.475 0.00 0.00 -0.044 A ATOM 19 C LIG 1 -6.631 -5.305 -1.326 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -7.519 -6.362 -1.553 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 -9.207 -6.049 -1.352 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -7.026 -7.616 -1.927 0.00 0.00 +0.059 A ATOM 23 CL LIG 1 -8.061 -8.968 -2.223 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -5.649 -7.806 -2.069 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -4.764 -6.749 -1.842 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 7 16 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -1.305 1.769 0.053 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 -0.396 2.896 -0.138 0.00 0.00 -0.310 NA ATOM 28 H LIG 1 -0.321 3.440 0.719 0.00 0.00 +0.122 HD BRANCH 27 29 ATOM 29 C LIG 1 -0.846 3.796 -1.199 0.00 0.00 +0.116 C BRANCH 29 33 ATOM 30 C LIG 1 2.032 6.992 -1.688 0.00 0.00 +0.120 A ATOM 31 C LIG 1 2.364 5.685 -2.041 0.00 0.00 +0.046 A ATOM 32 C LIG 1 1.427 4.658 -1.887 0.00 0.00 +0.008 A ATOM 33 C LIG 1 0.145 4.921 -1.379 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -0.181 6.234 -1.027 0.00 0.00 +0.008 A ATOM 35 C LIG 1 0.756 7.259 -1.184 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 4.172 7.855 -2.256 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.849 8.085 -1.787 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 38 ATOM 38 C LIG 1 -0.399 0.850 2.329 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 0.798 1.738 2.699 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 2.170 1.211 2.255 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 2.665 1.829 0.937 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 N LIG 1 4.070 1.490 0.630 0.00 0.00 -0.301 NA ATOM 43 C LIG 1 4.535 2.347 -0.470 0.00 0.00 +0.105 C BRANCH 42 44 ATOM 44 C LIG 1 4.209 0.062 0.263 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 5.651 -0.384 0.104 0.00 0.00 -0.033 A ATOM 46 C LIG 1 6.588 -0.151 1.121 0.00 0.00 +0.008 A ATOM 47 C LIG 1 7.917 -0.569 0.983 0.00 0.00 +0.046 A ATOM 48 C LIG 1 8.325 -1.231 -0.174 0.00 0.00 +0.120 A ATOM 49 C LIG 1 7.391 -1.478 -1.183 0.00 0.00 +0.046 A ATOM 50 C LIG 1 6.064 -1.062 -1.048 0.00 0.00 +0.008 A BRANCH 48 51 ATOM 51 O LIG 1 9.588 -1.688 -0.437 0.00 0.00 -0.495 OA ATOM 52 C LIG 1 10.593 -1.370 0.518 0.00 0.00 +0.277 C ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 18