REMARK Name = BDB043339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.340 -0.963 -0.166 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.939 -0.329 0.361 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.007 -0.717 -0.287 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.737 -1.405 -1.000 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.532 0.466 0.562 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -0.080 1.798 0.105 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 0.339 2.220 -1.308 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 -0.457 3.418 -1.839 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -0.374 4.654 -0.957 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 1.955 0.595 0.521 0.00 0.00 -0.355 OA BRANCH 10 11 ATOM 11 C LIG 1 2.634 -0.376 1.330 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 C LIG 1 3.268 0.276 2.583 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.113 1.376 2.428 0.00 0.00 -0.299 N ATOM 14 C LIG 1 4.747 1.946 3.611 0.00 0.00 +0.110 C ATOM 15 C LIG 1 6.214 2.286 3.356 0.00 0.00 +0.050 C ATOM 16 C LIG 1 6.497 2.715 1.908 0.00 0.00 +0.124 C ATOM 17 C LIG 1 5.233 3.280 1.264 0.00 0.00 +0.050 C ATOM 18 C LIG 1 4.143 2.211 1.224 0.00 0.00 +0.110 C ATOM 19 O LIG 1 3.053 -0.220 3.695 0.00 0.00 -0.273 OA BRANCH 16 20 ATOM 20 O LIG 1 7.549 3.684 1.944 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 8.246 3.825 0.710 0.00 0.00 +0.322 C BRANCH 21 22 ATOM 22 O LIG 1 8.918 2.623 0.357 0.00 0.00 -0.357 OA ATOM 23 C LIG 1 9.660 2.770 -0.846 0.00 0.00 +0.196 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 3.706 -1.099 0.495 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 3.817 -2.568 0.847 0.00 0.00 -0.044 A ATOM 26 C LIG 1 4.511 -2.980 1.992 0.00 0.00 +0.004 A ATOM 27 C LIG 1 4.581 -4.334 2.327 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.961 -5.287 1.521 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.271 -4.887 0.376 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.197 -3.535 0.042 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 -2.010 -2.046 -0.895 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -1.825 -3.355 -0.095 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -2.416 -4.638 -0.720 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -2.305 -5.790 0.305 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -2.273 -7.156 -0.365 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.057 -7.302 -1.281 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -0.607 -5.980 -1.906 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.772 -5.010 -2.071 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -3.492 -1.642 -1.136 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 -4.110 -1.323 0.109 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -4.063 -2.103 0.685 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -3.572 -0.452 -2.118 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 -4.792 0.493 -2.056 0.00 0.00 +0.080 C BRANCH 43 46 ATOM 44 N LIG 1 -5.710 2.377 -0.772 0.00 0.00 -0.315 N ATOM 45 H LIG 1 -6.362 2.462 -1.538 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -4.690 1.452 -0.852 0.00 0.00 +0.216 C ATOM 47 O LIG 1 -3.733 1.470 -0.077 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 -5.725 3.415 0.240 0.00 0.00 +0.104 C BRANCH 48 49 ATOM 49 C LIG 1 -4.829 4.592 -0.143 0.00 0.00 +0.018 C BRANCH 49 51 ATOM 50 C LIG 1 -4.045 6.898 0.501 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -4.940 5.728 0.875 0.00 0.00 -0.002 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 52 ATOM 52 C LIG 1 -6.193 -0.139 -2.292 0.00 0.00 -0.005 C ATOM 53 C LIG 1 -6.783 -0.915 -1.114 0.00 0.00 +0.008 C ATOM 54 C LIG 1 -6.226 -1.009 -3.554 0.00 0.00 +0.008 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 24