REMARK Name = BDB043772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.815 -2.328 -0.429 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.770 -2.258 -1.438 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.858 -1.702 0.222 0.00 0.00 +0.224 C ATOM 4 O LIG 1 -1.766 -1.317 1.384 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.088 -1.462 -0.660 0.00 0.00 +0.147 C BRANCH 5 6 ATOM 6 C LIG 1 -4.129 -0.685 0.089 0.00 0.00 +0.150 A ATOM 7 N LIG 1 -4.128 0.685 0.236 0.00 0.00 -0.282 N ATOM 8 C LIG 1 -5.267 0.967 0.934 0.00 0.00 +0.183 A ATOM 9 C LIG 1 -5.590 2.332 1.223 0.00 0.00 +0.086 A ATOM 10 N LIG 1 -4.822 3.303 0.799 0.00 0.00 -0.246 NA ATOM 11 C LIG 1 -3.668 2.991 0.080 0.00 0.00 +0.089 A ATOM 12 N LIG 1 -5.941 -0.123 1.196 0.00 0.00 -0.128 NA ATOM 13 C LIG 1 -3.308 1.714 -0.196 0.00 0.00 +0.123 A ATOM 14 N LIG 1 -5.221 -1.164 0.664 0.00 0.00 -0.133 NA BRANCH 11 15 ATOM 15 C LIG 1 -2.872 4.145 -0.415 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.495 4.102 -0.626 0.00 0.00 +0.120 A ATOM 17 N LIG 1 -0.739 5.150 -1.040 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 -1.386 6.313 -1.264 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -2.750 6.475 -1.095 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.495 5.381 -0.654 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 9 21 ATOM 21 C LIG 1 -6.849 2.654 1.994 0.00 0.00 +0.059 C BRANCH 21 22 ATOM 22 C LIG 1 -8.084 2.683 1.094 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -8.089 3.865 0.134 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -3.655 -2.732 -1.334 0.00 0.00 +0.057 C BRANCH 24 25 ATOM 25 C LIG 1 -3.846 -3.975 -0.500 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -5.008 -4.211 0.229 0.00 0.00 +0.114 A ATOM 27 N LIG 1 -5.242 -5.333 0.952 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 -4.270 -6.266 0.961 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -3.080 -6.139 0.270 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.873 -4.980 -0.474 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 0.492 -2.600 0.197 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 0.957 -3.982 -0.319 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 2.292 -4.586 0.165 0.00 0.00 -0.009 C ATOM 34 C LIG 1 3.492 -4.245 -0.729 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.704 -5.128 -0.397 0.00 0.00 +0.000 C ATOM 36 C LIG 1 4.737 -5.608 1.055 0.00 0.00 +0.000 C ATOM 37 C LIG 1 4.086 -4.607 2.000 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.616 -4.343 1.649 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 1.477 -1.449 -0.128 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 1.409 -1.204 -1.541 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.813 -0.325 -1.714 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 1.186 -0.160 0.674 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 2.487 0.637 0.998 0.00 0.00 +0.080 C BRANCH 43 45 ATOM 44 N LIG 1 4.498 1.502 -0.263 0.00 0.00 -0.304 N ATOM 45 C LIG 1 3.156 1.147 -0.287 0.00 0.00 +0.219 C ATOM 46 O LIG 1 2.493 1.215 -1.329 0.00 0.00 -0.275 OA ATOM 47 C LIG 1 5.368 1.482 0.907 0.00 0.00 +0.132 C BRANCH 44 48 ATOM 48 C LIG 1 5.074 2.087 -1.479 0.00 0.00 +0.107 C BRANCH 48 49 ATOM 49 C LIG 1 4.896 3.607 -1.522 0.00 0.00 +0.019 C BRANCH 49 51 ATOM 50 C LIG 1 6.906 4.116 -3.006 0.00 0.00 +0.004 C ATOM 51 C LIG 1 5.401 4.236 -2.822 0.00 0.00 -0.002 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 52 ATOM 52 C LIG 1 2.257 1.804 2.001 0.00 0.00 -0.005 C ATOM 53 C LIG 1 1.150 2.768 1.574 0.00 0.00 +0.008 C ATOM 54 C LIG 1 1.976 1.284 3.414 0.00 0.00 +0.008 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 19