REMARK Name = BDB043370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.920 -1.632 1.240 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.162 -0.981 0.677 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.046 -0.666 -0.282 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.902 -2.119 2.365 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.461 -0.873 1.350 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.278 -2.182 1.241 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 3.006 -2.456 -0.099 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.018 -2.618 -1.269 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.576 -3.504 -2.377 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.827 -4.925 -1.870 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.280 -4.974 -0.409 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.947 -3.676 0.033 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.188 0.413 0.868 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 1.296 1.524 1.037 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 0.389 1.172 0.990 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.486 0.702 1.639 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 4.382 1.790 0.991 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 5.796 1.661 1.577 0.00 0.00 +0.216 C ATOM 19 N LIG 1 6.491 0.560 1.109 0.00 0.00 -0.315 N ATOM 20 H LIG 1 6.063 -0.043 0.421 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.285 2.439 2.389 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 7.846 0.267 1.532 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 8.887 0.822 0.568 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 8.944 2.349 0.570 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 10.002 2.843 -0.290 0.00 0.00 -0.337 N ATOM 26 C LIG 1 9.902 3.052 -1.638 0.00 0.00 +0.199 A ATOM 27 N LIG 1 11.035 3.493 -2.138 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 11.888 3.592 -1.069 0.00 0.00 +0.130 A ATOM 29 C LIG 1 11.265 3.195 0.092 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 3.819 3.238 1.039 0.00 0.00 -0.005 C ATOM 31 C LIG 1 4.745 4.237 0.331 0.00 0.00 +0.008 C ATOM 32 C LIG 1 3.459 3.746 2.438 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -2.166 -1.709 0.311 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.353 -0.337 -0.252 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 -2.414 0.281 0.563 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.586 -0.079 -1.057 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 -4.854 -0.661 -0.379 0.00 0.00 +0.233 C ATOM 38 N LIG 1 -5.594 0.174 0.459 0.00 0.00 -0.300 N ATOM 39 C LIG 1 -6.812 -0.352 1.080 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -8.002 0.539 0.746 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -7.787 1.986 1.216 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -6.323 2.282 1.564 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.371 1.613 0.581 0.00 0.00 +0.110 C ATOM 44 O LIG 1 -5.162 -1.844 -0.549 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 -8.616 2.198 2.365 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.923 3.568 2.595 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 -9.719 3.730 3.764 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 -10.990 3.110 3.630 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.489 -0.516 -2.533 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 -4.491 0.229 -3.394 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -4.161 1.466 -3.965 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -5.104 2.170 -4.715 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.384 1.649 -4.897 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.722 0.420 -4.333 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.780 -0.288 -3.587 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 56 ATOM 56 C LIG 1 -1.951 -2.799 -0.753 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -1.617 -4.178 -0.163 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 -2.614 -5.608 -2.033 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -1.373 -5.247 -1.233 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 25