REMARK Name = BDB044206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 0.803 2.773 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.858 -0.153 2.119 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.105 0.888 2.607 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.472 1.841 2.573 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.360 -1.245 1.842 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.376 0.124 2.027 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.396 -1.288 1.832 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.061 -1.114 1.685 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.575 -1.774 1.089 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.146 -0.516 2.412 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.769 -2.427 1.203 0.00 0.00 -0.450 OA BRANCH 11 12 ATOM 12 C LIG 1 7.179 -2.685 1.224 0.00 0.00 +0.236 C BRANCH 12 14 ATOM 13 C LIG 1 6.827 -5.146 0.742 0.00 0.00 +0.010 C ATOM 14 C LIG 1 7.484 -3.847 0.270 0.00 0.00 +0.021 C ATOM 15 C LIG 1 8.993 -4.041 0.124 0.00 0.00 +0.010 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.748 1.298 1.097 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.702 0.997 -0.386 0.00 0.00 -0.045 A ATOM 18 C LIG 1 4.873 0.655 -1.080 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.833 0.374 -2.448 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.623 0.435 -3.137 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.455 0.774 -2.458 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.494 1.055 -1.091 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.094 0.867 1.420 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.399 0.393 1.479 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.558 -0.291 2.210 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.602 1.335 0.397 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.191 0.135 0.261 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -3.381 1.374 -0.639 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -3.864 2.653 0.090 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.238 2.499 0.765 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.387 2.408 -0.239 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.390 3.595 -1.198 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.040 3.785 -1.884 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.894 3.855 -0.874 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.626 -1.134 -0.454 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 O LIG 1 -2.735 -2.223 0.490 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -3.673 -2.469 0.557 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -3.330 -1.505 -1.788 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 O LIG 1 -2.985 -0.579 -2.817 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -2.024 -0.646 -2.968 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -2.976 -2.928 -2.264 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -3.552 -3.310 -3.646 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -5.080 -3.250 -3.680 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -3.080 -4.714 -4.033 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.865 1.916 3.703 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -0.486 3.284 3.232 0.00 0.00 +0.061 A ATOM 47 N LIG 1 0.846 3.641 3.147 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 0.851 4.863 2.667 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -0.417 5.313 2.430 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -0.663 6.212 2.039 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.284 4.319 2.796 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20