REMARK Name = BDB044708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.275 -0.892 1.951 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.223 -0.834 0.942 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.942 -1.094 0.005 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.478 -0.457 3.079 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.549 -0.228 1.094 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.436 -0.975 2.116 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.878 -2.398 1.694 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.756 -3.442 1.820 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.237 -4.860 1.518 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.439 -5.249 2.367 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.566 -4.234 2.223 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.088 -2.823 2.552 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.431 1.294 1.405 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.482 1.884 0.501 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.607 1.567 0.796 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.732 2.111 1.292 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.342 2.167 -0.135 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.755 3.605 -0.466 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.708 3.909 -1.811 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -4.177 3.300 -2.421 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.161 4.399 0.377 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.054 5.232 -2.302 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 C LIG 1 -6.553 5.493 -2.250 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 -6.864 6.837 -2.839 0.00 0.00 +0.306 C ATOM 25 O LIG 1 -6.339 7.344 -3.817 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 -7.868 7.466 -2.198 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -7.983 8.312 -2.681 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -5.531 1.179 -0.315 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -6.813 1.613 0.402 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -5.840 0.908 -1.791 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.064 -1.526 1.482 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.692 -0.541 0.578 0.00 0.00 -0.295 NA ATOM 33 H LIG 1 1.045 -0.257 -0.163 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.970 -0.922 -0.082 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 C LIG 1 3.236 0.193 -1.140 0.00 0.00 +0.233 C ATOM 36 N LIG 1 4.514 0.723 -1.304 0.00 0.00 -0.300 N ATOM 37 C LIG 1 5.601 0.536 -0.341 0.00 0.00 +0.110 C ATOM 38 C LIG 1 6.981 0.673 -0.980 0.00 0.00 +0.050 C ATOM 39 C LIG 1 7.116 1.971 -1.773 0.00 0.00 +0.124 C ATOM 40 C LIG 1 5.992 2.045 -2.805 0.00 0.00 +0.050 C ATOM 41 C LIG 1 4.623 1.913 -2.148 0.00 0.00 +0.110 C ATOM 42 O LIG 1 2.285 0.562 -1.848 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 O LIG 1 7.058 3.055 -0.844 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 7.597 4.271 -1.348 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 7.625 5.274 -0.337 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 6.318 5.642 0.078 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 2.926 -2.273 -0.828 0.00 0.00 +0.063 C BRANCH 47 48 ATOM 48 C LIG 1 4.269 -2.726 -1.354 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.191 -3.353 -0.504 0.00 0.00 +0.004 A ATOM 50 C LIG 1 6.434 -3.762 -0.990 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.766 -3.549 -2.326 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.858 -2.921 -3.178 0.00 0.00 +0.000 A ATOM 53 C LIG 1 4.615 -2.511 -2.695 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 1.964 -1.884 2.681 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 1.376 -2.932 3.644 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 2.288 -5.035 2.523 0.00 0.00 +0.004 C ATOM 57 C LIG 1 1.058 -4.299 3.032 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 31 54 ENDBRANCH 1 31 TORSDOF 25