REMARK Name = BDB054318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.767 0.748 -1.569 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.268 0.173 -0.816 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.157 -0.746 -1.383 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.015 -1.090 -2.725 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.001 -0.513 -3.491 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.883 0.403 -2.919 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.723 1.736 -0.945 0.00 0.00 +0.050 C BRANCH 7 10 ATOM 8 N LIG 1 -4.584 0.923 0.508 0.00 0.00 -0.257 N ATOM 9 C LIG 1 -3.648 0.014 -0.165 0.00 0.00 +0.202 C ATOM 10 C LIG 1 -2.543 1.071 0.151 0.00 0.00 +0.111 C ATOM 11 C LIG 1 -3.702 1.936 0.683 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -3.794 3.059 1.121 0.00 0.00 -0.275 OA BRANCH 8 16 ATOM 13 C LIG 1 -8.687 0.495 1.369 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -8.025 1.692 1.644 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -6.664 1.839 1.360 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -5.941 0.788 0.791 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.605 -0.413 0.523 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -7.970 -0.560 0.808 0.00 0.00 +0.047 A BRANCH 13 20 ATOM 19 C LIG 1 -10.734 -0.711 1.427 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -10.014 0.485 1.695 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 8 16 BRANCH 9 21 ATOM 21 C LIG 1 -3.994 -0.298 -1.661 0.00 0.00 +0.327 C ATOM 22 O LIG 1 -4.213 0.479 -2.583 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.063 -1.628 -1.924 0.00 0.00 -0.479 OA ATOM 24 H LIG 1 -4.277 -1.664 -2.881 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 9 21 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 O LIG 1 2.107 -1.212 -0.519 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.092 -2.136 -0.993 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.255 -1.427 -1.688 0.00 0.00 +0.100 C BRANCH 27 28 ATOM 28 C LIG 1 5.118 -0.682 -0.732 0.00 0.00 +0.086 A ATOM 29 C LIG 1 4.980 0.595 -0.231 0.00 0.00 +0.126 A ATOM 30 C LIG 1 4.000 1.680 -0.400 0.00 0.00 +0.088 C ATOM 31 O LIG 1 6.024 0.826 0.619 0.00 0.00 -0.440 OA ATOM 32 C LIG 1 6.754 -0.335 0.588 0.00 0.00 +0.228 A ATOM 33 N LIG 1 6.251 -1.263 -0.207 0.00 0.00 -0.214 NA BRANCH 32 34 ATOM 34 C LIG 1 7.956 -0.382 1.417 0.00 0.00 +0.037 A ATOM 35 C LIG 1 8.748 -1.541 1.424 0.00 0.00 +0.013 A ATOM 36 C LIG 1 9.903 -1.615 2.207 0.00 0.00 +0.001 A ATOM 37 C LIG 1 10.281 -0.530 2.994 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.507 0.629 2.999 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.352 0.702 2.215 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11