REMARK Name = BDB044264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.296 0.103 3.125 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.565 -2.054 2.216 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.500 -0.679 2.178 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.150 -0.181 1.567 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.007 -2.716 3.079 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 3.206 -1.112 0.531 0.00 0.00 +0.237 C ATOM 7 N LIG 1 2.759 -2.319 1.032 0.00 0.00 -0.288 N ATOM 8 C LIG 1 1.334 -2.679 1.028 0.00 0.00 +0.162 C ATOM 9 C LIG 1 1.340 -4.210 1.075 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.607 -4.526 1.860 0.00 0.00 +0.021 C ATOM 11 C LIG 1 3.586 -3.474 1.359 0.00 0.00 +0.109 C ATOM 12 O LIG 1 2.401 -0.239 0.196 0.00 0.00 -0.274 OA BRANCH 6 13 ATOM 13 C LIG 1 4.723 -0.921 0.360 0.00 0.00 +0.163 C BRANCH 13 16 ATOM 14 C LIG 1 6.581 -2.916 -2.291 0.00 0.00 +0.109 C ATOM 15 C LIG 1 6.158 -2.500 -0.910 0.00 0.00 +0.211 C ATOM 16 N LIG 1 5.138 -1.584 -0.881 0.00 0.00 -0.304 N ATOM 17 H LIG 1 4.751 -1.239 -1.749 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 6.671 -2.973 0.097 0.00 0.00 -0.276 OA ENDBRANCH 13 16 BRANCH 13 19 ATOM 19 C LIG 1 5.082 0.579 0.310 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 6.567 0.806 0.340 0.00 0.00 -0.019 A ATOM 21 C LIG 1 7.439 1.021 -0.774 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.748 1.102 -0.283 0.00 0.00 +0.056 A ATOM 23 C LIG 1 9.849 1.287 -1.141 0.00 0.00 +0.027 A ATOM 24 C LIG 1 9.611 1.389 -2.515 0.00 0.00 +0.002 A ATOM 25 C LIG 1 8.320 1.317 -3.021 0.00 0.00 +0.001 A ATOM 26 N LIG 1 8.683 0.971 1.101 0.00 0.00 -0.289 N ATOM 27 C LIG 1 9.769 1.011 1.981 0.00 0.00 +0.348 C ATOM 28 O LIG 1 9.573 0.904 3.188 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 7.230 1.134 -2.165 0.00 0.00 +0.010 A ATOM 30 C LIG 1 7.363 0.799 1.464 0.00 0.00 +0.098 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.929 1.332 2.435 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -0.931 1.252 1.054 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -0.739 0.316 0.702 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -1.478 2.244 3.047 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -1.885 2.013 0.251 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 C LIG 1 -2.969 0.993 -0.150 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.183 1.534 -0.503 0.00 0.00 -0.308 N ATOM 38 H LIG 1 -4.307 2.538 -0.440 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -2.733 -0.216 -0.216 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.290 0.710 -1.001 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 C LIG 1 -6.597 1.530 -0.953 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -7.003 2.045 0.447 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -7.181 0.922 1.469 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -8.300 2.848 0.343 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -4.954 0.183 -2.433 0.00 0.00 +0.135 C BRANCH 45 46 ATOM 46 O LIG 1 -4.803 1.303 -3.340 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -5.701 1.621 -3.543 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -5.944 -0.805 -3.082 0.00 0.00 +0.046 C BRANCH 48 49 ATOM 49 C LIG 1 -6.166 -2.181 -2.404 0.00 0.00 +0.080 C BRANCH 49 50 ATOM 50 C LIG 1 -7.139 -2.028 -1.233 0.00 0.00 +0.214 C ATOM 51 O LIG 1 -6.838 -2.156 -0.054 0.00 0.00 -0.276 OA ATOM 52 N LIG 1 -8.413 -1.677 -1.576 0.00 0.00 -0.329 N ATOM 53 H LIG 1 -8.775 -1.918 -2.490 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 -9.082 -1.689 -0.815 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C LIG 1 -4.865 -2.945 -2.031 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -5.174 -4.353 -1.491 0.00 0.00 +0.008 C ATOM 57 C LIG 1 -3.926 -3.103 -3.233 0.00 0.00 +0.008 C ENDBRANCH 49 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 58 ATOM 58 C LIG 1 -1.209 2.572 -1.009 0.00 0.00 +0.086 C BRANCH 58 59 ATOM 59 C LIG 1 -2.032 3.604 -1.707 0.00 0.00 +0.038 A ATOM 60 N LIG 1 -2.898 3.316 -2.738 0.00 0.00 -0.348 N ATOM 61 H LIG 1 -3.137 2.397 -3.103 0.00 0.00 +0.166 HD ATOM 62 C LIG 1 -3.487 4.487 -3.117 0.00 0.00 +0.196 A ATOM 63 N LIG 1 -3.050 5.500 -2.407 0.00 0.00 -0.244 NA ATOM 64 C LIG 1 -2.131 4.968 -1.541 0.00 0.00 +0.133 A ENDBRANCH 58 59 ENDBRANCH 35 58 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 65 ATOM 65 C LIG 1 0.451 0.457 4.417 0.00 0.00 +0.067 C BRANCH 65 66 ATOM 66 C LIG 1 1.765 1.176 4.220 0.00 0.00 -0.045 A ATOM 67 C LIG 1 1.798 2.565 4.032 0.00 0.00 +0.004 A ATOM 68 C LIG 1 3.015 3.227 3.868 0.00 0.00 +0.000 A ATOM 69 C LIG 1 4.211 2.513 3.893 0.00 0.00 +0.000 A ATOM 70 C LIG 1 4.190 1.131 4.088 0.00 0.00 +0.000 A ATOM 71 C LIG 1 2.974 0.466 4.242 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 22