REMARK Name = BDB033850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.952 -1.906 -0.837 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.641 -2.294 -0.961 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.477 -3.204 -0.547 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.721 -2.723 -0.331 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.427 -1.675 -1.750 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -1.251 -0.667 -0.926 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -1.396 -0.991 0.402 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -0.942 -1.833 0.727 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -1.831 0.277 -1.460 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.447 -0.428 1.227 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -3.619 -1.403 1.222 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -4.664 -1.226 0.296 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.725 -2.131 0.237 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.756 -3.224 1.098 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.723 -3.423 2.011 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.657 -2.523 2.070 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -1.978 -0.028 2.624 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -0.739 -0.413 3.160 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.361 -0.015 4.446 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.213 0.771 5.218 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.445 1.164 4.704 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.823 0.770 3.419 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.391 -2.751 -2.279 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -0.754 -3.611 -3.375 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.712 -4.711 -3.844 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -1.101 -5.638 -4.898 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.877 -4.975 -6.178 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -0.287 -4.157 -6.054 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -1.764 -4.625 -6.542 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 2.422 -0.563 -1.471 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 1.386 0.981 0.195 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.581 0.586 -1.113 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.365 1.232 -1.860 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.710 0.247 1.131 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 0.590 2.297 0.424 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 1.879 3.175 2.370 0.00 0.00 +0.213 C ATOM 37 N LIG 1 0.710 2.668 1.839 0.00 0.00 -0.304 N ATOM 38 H LIG 1 0.106 2.162 2.479 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 2.837 3.513 1.685 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 3.123 3.848 4.461 0.00 0.00 +0.013 C ATOM 41 C LIG 1 1.837 3.286 3.881 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 0.913 3.433 -0.563 0.00 0.00 +0.068 C BRANCH 42 43 ATOM 43 C LIG 1 0.060 4.659 -0.359 0.00 0.00 -0.027 A ATOM 44 C LIG 1 0.550 5.776 0.312 0.00 0.00 +0.114 A ATOM 45 N LIG 1 -0.170 6.900 0.536 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -1.437 6.910 0.075 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -2.022 5.851 -0.599 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -1.260 4.708 -0.816 0.00 0.00 +0.006 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 49 ATOM 49 C LIG 1 3.946 -0.252 -1.409 0.00 0.00 +0.015 C ATOM 50 C LIG 1 4.500 -0.035 0.002 0.00 0.00 +0.010 C BRANCH 49 51 ATOM 51 C LIG 1 4.762 -1.334 -2.157 0.00 0.00 +0.002 C ATOM 52 C LIG 1 6.116 -0.832 -2.645 0.00 0.00 +0.004 C ENDBRANCH 49 51 ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19