REMARK Name = BDB001584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 0.792 -1.191 0.00 0.00 +0.163 C ATOM 2 C LIG 1 2.331 -0.073 -0.216 0.00 0.00 +0.032 C ATOM 3 C LIG 1 1.512 -0.535 0.999 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.701 -1.803 0.714 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.132 -1.916 -0.705 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.927 -3.031 -0.785 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.991 -2.471 -1.726 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.968 -0.977 -1.417 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.560 -0.715 -1.140 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.050 0.549 -1.277 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.806 1.495 -1.540 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.377 3.056 -1.715 0.00 0.00 +0.230 C ATOM 13 N LIG 1 1.607 2.234 -0.921 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.792 2.655 -0.482 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.186 2.626 -2.536 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.173 4.568 -1.457 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 3.306 5.322 -2.034 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 3.349 5.089 -3.030 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 4.169 4.919 -1.661 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.524 6.493 -1.749 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.839 5.034 -2.054 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.872 -0.636 -0.212 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.215 -0.610 -0.521 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.513 -0.655 -1.485 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.442 -0.452 0.924 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.228 -0.299 0.474 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.291 0.582 -0.175 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -7.452 0.060 -0.770 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -8.377 0.904 -1.388 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.151 2.278 -1.434 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.998 2.811 -0.865 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.073 1.970 -0.244 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.773 -1.548 1.163 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.751 -2.818 0.561 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.281 -3.931 1.220 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.844 -3.791 2.486 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.881 -2.540 3.095 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.352 -1.427 2.439 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.646 0.629 0.217 0.00 0.00 +0.090 C BRANCH 39 40 ATOM 40 N LIG 1 4.542 -0.244 1.004 0.00 0.00 -0.298 NA BRANCH 40 41 ATOM 41 C LIG 1 5.424 0.540 1.887 0.00 0.00 +0.081 C ATOM 42 C LIG 1 6.398 1.499 1.206 0.00 0.00 +0.020 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 5.282 -1.186 0.145 0.00 0.00 +0.119 C BRANCH 43 44 ATOM 44 C LIG 1 5.982 -2.286 0.917 0.00 0.00 -0.033 A ATOM 45 C LIG 1 5.255 -3.134 1.766 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.894 -4.158 2.465 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.267 -4.349 2.320 0.00 0.00 +0.000 A ATOM 48 C LIG 1 8.001 -3.515 1.478 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.363 -2.490 0.777 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13