REMARK Name = BDB054987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.222 2.744 -0.733 0.00 0.00 -0.380 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.582 3.182 0.357 0.00 0.00 +0.160 C BRANCH 2 3 ATOM 3 C LIG 1 -1.728 2.214 0.636 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 -2.975 2.913 1.200 0.00 0.00 +0.011 C BRANCH 4 5 ATOM 5 C LIG 1 -3.993 1.940 1.802 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -4.338 0.797 0.862 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -5.113 1.052 -0.268 0.00 0.00 -0.299 N ATOM 8 C LIG 1 -6.147 2.096 -0.286 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -7.516 1.650 0.234 0.00 0.00 +0.176 C ATOM 10 C LIG 1 -8.020 0.376 -0.464 0.00 0.00 +0.238 C ATOM 11 O LIG 1 -8.146 -0.702 0.130 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -8.309 0.536 -1.833 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -7.323 -0.029 -2.757 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -7.678 -1.518 -2.864 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -9.177 -1.576 -2.543 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -5.824 0.251 -2.583 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -9.568 -0.131 -2.205 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -5.200 -0.059 -1.224 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -3.841 -0.316 1.070 0.00 0.00 -0.276 OA BRANCH 17 20 ATOM 20 C LIG 1 -10.755 0.059 -1.231 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -11.751 -0.886 -1.344 0.00 0.00 -0.303 N ATOM 22 H LIG 1 -11.726 -1.563 -2.082 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -10.841 1.029 -0.476 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -13.005 -0.768 -0.605 0.00 0.00 +0.134 C BRANCH 24 25 ATOM 25 C LIG 1 -13.632 -2.151 -0.419 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -12.826 -3.209 0.037 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -13.355 -4.487 0.249 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -14.710 -4.722 0.043 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -15.532 -3.682 -0.370 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -15.000 -2.408 -0.605 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 C LIG 1 -13.903 0.277 -1.268 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -14.430 1.326 -0.495 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -15.253 2.294 -1.071 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -15.543 2.237 -2.436 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -15.031 1.201 -3.216 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -14.223 0.223 -2.638 0.00 0.00 +0.006 A ENDBRANCH 24 31 ENDBRANCH 21 24 ENDBRANCH 17 20 BRANCH 9 37 ATOM 37 N LIG 1 -7.494 1.385 1.677 0.00 0.00 -0.301 N ATOM 38 H LIG 1 -7.285 0.435 1.937 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -8.309 2.106 2.526 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -8.922 3.109 2.153 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -8.365 1.578 3.983 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -8.884 0.139 4.019 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -9.293 2.399 4.795 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -10.107 2.585 4.201 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -8.711 3.672 5.193 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 9 37 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 1.010 1.582 -0.470 0.00 0.00 +0.160 C BRANCH 46 47 ATOM 47 C LIG 1 1.638 1.181 -1.798 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 2.330 -0.179 -1.804 0.00 0.00 +0.011 C BRANCH 48 49 ATOM 49 C LIG 1 3.490 -0.312 -0.792 0.00 0.00 +0.096 C BRANCH 49 60 ATOM 50 C LIG 1 6.989 -0.834 1.383 0.00 0.00 +0.176 C ATOM 51 C LIG 1 7.855 -2.016 1.860 0.00 0.00 +0.238 C ATOM 52 O LIG 1 7.683 -2.549 2.959 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 8.796 -2.489 0.924 0.00 0.00 -0.285 N ATOM 54 C LIG 1 8.337 -3.557 0.034 0.00 0.00 +0.078 C ATOM 55 C LIG 1 9.630 -3.984 -0.653 0.00 0.00 +0.025 C ATOM 56 C LIG 1 10.613 -4.019 0.516 0.00 0.00 +0.034 C ATOM 57 C LIG 1 7.205 -3.230 -0.931 0.00 0.00 +0.041 C ATOM 58 C LIG 1 5.837 -3.299 -0.239 0.00 0.00 +0.109 C ATOM 59 N LIG 1 5.215 -1.985 -0.063 0.00 0.00 -0.299 N ATOM 60 C LIG 1 4.253 -1.613 -1.002 0.00 0.00 +0.216 C ATOM 61 O LIG 1 4.027 -2.319 -1.990 0.00 0.00 -0.276 OA ATOM 62 C LIG 1 10.062 -2.971 1.504 0.00 0.00 +0.162 C ATOM 63 C LIG 1 5.515 -1.259 1.185 0.00 0.00 +0.139 C BRANCH 50 65 ATOM 64 C LIG 1 7.092 1.109 -0.140 0.00 0.00 +0.230 C ATOM 65 N LIG 1 7.561 -0.120 0.244 0.00 0.00 -0.301 N ATOM 66 H LIG 1 8.404 -0.513 -0.160 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 6.102 1.605 0.395 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 7.775 1.758 -1.369 0.00 0.00 +0.137 C ATOM 69 C LIG 1 9.236 1.374 -1.587 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 8.383 3.897 -0.303 0.00 0.00 +0.101 C ATOM 71 N LIG 1 7.594 3.228 -1.330 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 6.608 3.393 -1.106 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 50 65 BRANCH 62 73 ATOM 73 C LIG 1 11.026 -1.828 1.868 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.870 -1.401 0.867 0.00 0.00 -0.303 N ATOM 75 H LIG 1 11.693 -1.648 -0.094 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 10.982 -1.271 2.964 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 12.991 -0.518 1.141 0.00 0.00 +0.134 C BRANCH 77 78 ATOM 78 C LIG 1 12.828 0.787 0.371 0.00 0.00 -0.023 A ATOM 79 C LIG 1 13.141 0.906 -0.991 0.00 0.00 +0.006 A ATOM 80 C LIG 1 12.997 2.131 -1.643 0.00 0.00 +0.000 A ATOM 81 C LIG 1 12.546 3.250 -0.946 0.00 0.00 +0.000 A ATOM 82 C LIG 1 12.220 3.145 0.404 0.00 0.00 +0.000 A ATOM 83 C LIG 1 12.351 1.922 1.056 0.00 0.00 +0.006 A ENDBRANCH 77 78 BRANCH 77 84 ATOM 84 C LIG 1 14.338 -1.200 0.908 0.00 0.00 -0.023 A ATOM 85 C LIG 1 14.511 -2.309 0.067 0.00 0.00 +0.006 A ATOM 86 C LIG 1 15.774 -2.885 -0.102 0.00 0.00 +0.000 A ATOM 87 C LIG 1 16.877 -2.360 0.566 0.00 0.00 +0.000 A ATOM 88 C LIG 1 16.726 -1.250 1.391 0.00 0.00 +0.000 A ATOM 89 C LIG 1 15.471 -0.670 1.555 0.00 0.00 +0.006 A ENDBRANCH 77 84 ENDBRANCH 74 77 ENDBRANCH 62 73 ENDBRANCH 49 60 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 24