REMARK Name = BDB054267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.199 -2.381 0.756 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.100 -3.335 0.591 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.549 -2.107 0.863 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.966 -1.008 1.222 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.481 -3.310 0.537 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 -3.838 -3.102 1.120 0.00 0.00 -0.291 N ATOM 7 C LIG 1 -4.722 -2.251 0.444 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.499 -1.869 -0.711 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -3.919 -3.251 2.570 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 -6.058 -1.850 1.129 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -6.535 -0.624 0.480 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -6.631 -0.707 -0.526 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -6.107 0.606 0.955 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -5.641 0.743 2.086 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -6.274 1.764 -0.058 0.00 0.00 +0.165 C ATOM 16 N LIG 1 -5.887 3.050 0.507 0.00 0.00 -0.256 N ATOM 17 C LIG 1 -6.648 3.816 1.346 0.00 0.00 +0.404 C ATOM 18 O LIG 1 -6.305 4.923 1.741 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -4.584 3.483 0.043 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -4.045 2.299 -0.745 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -5.314 1.613 -1.244 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 -7.822 3.205 1.656 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.770 3.840 2.549 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -8.165 4.098 3.934 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -9.338 5.120 1.924 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -9.912 2.820 2.698 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 -7.092 -2.988 1.054 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -7.646 -3.286 -0.324 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -8.863 -2.721 -0.735 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.375 -2.989 -2.005 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.676 -3.818 -2.879 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.468 -4.386 -2.481 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.955 -4.124 -1.209 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 -2.469 -3.696 -0.961 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -1.203 -4.361 -1.397 0.00 0.00 +0.038 A ATOM 36 N LIG 1 -0.832 -5.638 -1.057 0.00 0.00 -0.348 N ATOM 37 H LIG 1 -1.365 -6.305 -0.514 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 0.426 -5.840 -1.556 0.00 0.00 +0.196 A ATOM 39 N LIG 1 0.855 -4.792 -2.220 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -0.178 -3.897 -2.194 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 0.828 -1.501 1.329 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 1.129 -1.977 2.772 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 1.329 -0.834 3.789 0.00 0.00 -0.015 C ATOM 44 C LIG 1 1.536 -1.420 5.191 0.00 0.00 +0.007 C ATOM 45 C LIG 1 2.497 0.089 3.443 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 C LIG 1 2.103 -1.524 0.439 0.00 0.00 +0.135 C BRANCH 46 47 ATOM 47 O LIG 1 2.459 -2.876 0.108 0.00 0.00 -0.390 OA ATOM 48 H LIG 1 1.928 -3.157 -0.662 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 1.918 -0.684 -0.840 0.00 0.00 +0.046 C BRANCH 49 50 ATOM 50 C LIG 1 3.224 -0.517 -1.651 0.00 0.00 +0.080 C BRANCH 50 53 ATOM 51 N LIG 1 5.518 0.283 -1.369 0.00 0.00 -0.304 N ATOM 52 H LIG 1 5.709 -0.190 -2.249 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 4.242 0.323 -0.866 0.00 0.00 +0.217 C ATOM 54 O LIG 1 3.949 0.984 0.126 0.00 0.00 -0.275 OA BRANCH 51 55 ATOM 55 C LIG 1 6.616 1.052 -0.785 0.00 0.00 +0.162 C BRANCH 55 56 ATOM 56 C LIG 1 7.530 1.489 -1.953 0.00 0.00 +0.234 C ATOM 57 N LIG 1 8.418 2.490 -1.648 0.00 0.00 -0.302 N ATOM 58 H LIG 1 8.208 3.066 -0.834 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 7.476 0.958 -3.062 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 9.273 3.194 -2.635 0.00 0.00 +0.103 C BRANCH 60 61 ATOM 61 C LIG 1 10.180 2.215 -3.426 0.00 0.00 +0.186 C BRANCH 61 62 ATOM 62 O LIG 1 11.088 2.918 -4.281 0.00 0.00 -0.393 OA ATOM 63 H LIG 1 11.614 2.236 -4.742 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 60 61 BRANCH 60 64 ATOM 64 C LIG 1 10.177 4.163 -1.823 0.00 0.00 +0.186 C BRANCH 64 65 ATOM 65 O LIG 1 9.380 4.873 -0.863 0.00 0.00 -0.393 OA ATOM 66 H LIG 1 9.928 5.616 -0.550 0.00 0.00 +0.209 HD ENDBRANCH 64 65 ENDBRANCH 60 64 BRANCH 60 67 ATOM 67 C LIG 1 8.400 4.015 -3.625 0.00 0.00 +0.186 C BRANCH 67 68 ATOM 68 O LIG 1 9.162 4.868 -4.479 0.00 0.00 -0.393 OA ATOM 69 H LIG 1 9.932 4.346 -4.789 0.00 0.00 +0.209 HD ENDBRANCH 67 68 ENDBRANCH 60 67 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 70 ATOM 70 C LIG 1 7.329 0.232 0.321 0.00 0.00 +0.015 C ATOM 71 C LIG 1 8.148 -0.928 -0.261 0.00 0.00 +0.010 C BRANCH 70 73 ATOM 72 C LIG 1 8.622 0.427 2.523 0.00 0.00 +0.004 C ATOM 73 C LIG 1 8.188 1.125 1.238 0.00 0.00 +0.002 C ENDBRANCH 70 73 ENDBRANCH 55 70 ENDBRANCH 51 55 ENDBRANCH 50 53 BRANCH 50 74 ATOM 74 C LIG 1 3.000 0.103 -3.061 0.00 0.00 -0.005 C ATOM 75 C LIG 1 2.249 -0.852 -3.994 0.00 0.00 +0.008 C ATOM 76 C LIG 1 2.289 1.460 -3.022 0.00 0.00 +0.008 C ENDBRANCH 50 74 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 41 46 ENDBRANCH 1 41 TORSDOF 31