REMARK Name = BDB002345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.928 0.492 -1.586 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.155 -0.356 -0.543 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.485 0.107 -1.652 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.893 -0.032 -2.569 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.614 -0.437 0.563 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.603 -0.827 -0.795 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 3.970 0.831 0.416 0.00 0.00 +0.230 C ATOM 8 N LIG 1 3.355 -0.405 0.384 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.029 -0.776 1.270 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.054 1.559 -0.572 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.505 1.240 1.808 0.00 0.00 +0.137 C ATOM 12 C LIG 1 3.435 2.100 2.480 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 6.386 2.422 2.850 0.00 0.00 +0.101 C ATOM 14 N LIG 1 5.805 1.908 1.623 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 5.690 2.659 0.937 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.667 -2.360 -0.973 0.00 0.00 +0.012 C ATOM 17 C LIG 1 4.116 -2.833 -1.141 0.00 0.00 +0.009 C ATOM 18 C LIG 1 1.846 -2.839 -2.175 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.748 -0.809 -1.637 0.00 0.00 +0.249 C ATOM 20 N LIG 1 -1.917 -1.388 -0.383 0.00 0.00 -0.235 N ATOM 21 H LIG 1 -1.204 -1.185 0.324 0.00 0.00 +0.173 HD ATOM 22 O LIG 1 -2.134 -1.340 -2.678 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 N LIG 1 -2.401 -2.713 -0.373 0.00 0.00 -0.264 N ATOM 24 H LIG 1 -2.610 -3.025 -1.330 0.00 0.00 +0.170 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.532 -2.897 0.463 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -4.387 -3.980 0.205 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -5.475 -4.254 1.038 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -5.707 -3.465 2.161 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.846 -2.411 2.456 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.758 -2.140 1.621 0.00 0.00 +0.024 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.270 1.436 -2.743 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -2.737 1.888 -2.815 0.00 0.00 +0.026 C BRANCH 32 33 ATOM 33 C LIG 1 -3.348 2.356 -1.494 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 N LIG 1 -2.490 3.378 -0.907 0.00 0.00 -0.253 NA ATOM 35 C LIG 1 -2.747 3.775 0.280 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 N LIG 1 -3.737 3.407 1.122 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -4.511 2.936 0.670 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -4.071 4.188 1.677 0.00 0.00 +0.159 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 N LIG 1 -1.954 4.692 0.873 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -1.683 4.417 1.809 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -1.129 4.849 0.299 0.00 0.00 +0.159 HD ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15