REMARK Name = BDB054086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.058 -3.044 1.279 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.562 -3.183 0.907 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.781 -3.940 1.474 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.167 -2.321 -0.147 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.241 -1.879 -0.100 0.00 0.00 +0.162 C ATOM 6 C LIG 1 -1.000 -3.032 -0.749 0.00 0.00 +0.033 C ATOM 7 C LIG 1 0.018 -3.671 -1.705 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -0.648 -1.326 1.291 0.00 0.00 +0.234 C ATOM 9 O LIG 1 0.205 -0.975 2.118 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -1.948 -1.106 1.630 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -2.029 -0.688 2.553 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -3.131 -0.958 0.777 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -3.495 0.536 0.795 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.818 1.107 1.840 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -3.382 1.285 -0.336 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -3.836 2.195 -0.246 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -3.050 0.876 -1.701 0.00 0.00 +0.165 C ATOM 18 C LIG 1 -2.436 2.011 -2.563 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -2.688 2.109 -3.770 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -1.470 2.844 -2.077 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -1.259 3.563 -2.760 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -1.112 3.165 -0.682 0.00 0.00 +0.169 C ATOM 23 C LIG 1 0.196 3.966 -0.616 0.00 0.00 +0.112 C ATOM 24 S LIG 1 1.652 2.937 -1.032 0.00 0.00 -0.091 S ATOM 25 S LIG 1 3.056 4.374 -1.498 0.00 0.00 -0.091 S ATOM 26 C LIG 1 3.497 5.071 0.140 0.00 0.00 +0.109 C ATOM 27 C LIG 1 4.350 4.145 1.017 0.00 0.00 +0.148 C ATOM 28 C LIG 1 5.809 4.155 0.513 0.00 0.00 +0.231 C ATOM 29 O LIG 1 6.582 5.061 0.844 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.273 3.218 -0.365 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.287 3.298 -0.404 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.777 1.836 -0.536 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.751 0.939 0.263 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.870 1.356 0.579 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.422 -0.331 0.604 0.00 0.00 -0.305 N ATOM 36 H LIG 1 7.129 -0.779 1.177 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.192 -1.070 0.358 0.00 0.00 +0.200 C ATOM 38 C LIG 1 4.090 -0.708 1.362 0.00 0.00 +0.231 C ATOM 39 O LIG 1 3.963 0.447 1.772 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 1.336 -2.937 -1.450 0.00 0.00 +0.109 C ATOM 41 N LIG 1 3.213 -1.667 1.771 0.00 0.00 -0.302 N ATOM 42 H LIG 1 2.449 -1.303 2.342 0.00 0.00 +0.150 HD ENDROOT BRANCH 22 43 ATOM 43 C LIG 1 -2.244 4.036 -0.086 0.00 0.00 +0.235 C ATOM 44 N LIG 1 -2.134 4.327 1.248 0.00 0.00 -0.305 N ATOM 45 H LIG 1 -1.421 3.904 1.837 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -3.223 4.383 -0.750 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 -3.229 4.969 1.954 0.00 0.00 +0.199 C BRANCH 47 48 ATOM 48 C LIG 1 -2.815 5.296 3.385 0.00 0.00 +0.228 C ATOM 49 O LIG 1 -1.677 5.124 3.813 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -3.800 5.813 4.174 0.00 0.00 -0.328 N ATOM 51 H LIG 1 -3.571 5.958 5.151 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -4.778 5.736 3.928 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 22 43 BRANCH 1 54 ATOM 53 C LIG 1 4.854 -3.787 2.951 0.00 0.00 +0.009 C ATOM 54 C LIG 1 3.483 -4.088 2.340 0.00 0.00 +0.012 C ATOM 55 C LIG 1 3.517 -5.495 1.730 0.00 0.00 +0.009 C ENDBRANCH 1 54 BRANCH 27 56 ATOM 56 N LIG 1 4.345 4.654 2.415 0.00 0.00 -0.319 NA ATOM 57 H LIG 1 4.806 3.958 3.006 0.00 0.00 +0.119 HD ATOM 58 H LIG 1 4.976 5.461 2.446 0.00 0.00 +0.119 HD ENDBRANCH 27 56 BRANCH 12 59 ATOM 59 C LIG 1 -4.331 -1.746 1.329 0.00 0.00 +0.069 C BRANCH 59 60 ATOM 60 C LIG 1 -4.244 -3.210 1.020 0.00 0.00 -0.020 A ATOM 61 C LIG 1 -4.886 -3.909 -0.052 0.00 0.00 +0.003 A ATOM 62 C LIG 1 -4.500 -5.247 0.032 0.00 0.00 +0.047 A ATOM 63 C LIG 1 -4.940 -6.221 -0.872 0.00 0.00 +0.026 A ATOM 64 C LIG 1 -5.810 -5.816 -1.889 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -6.220 -4.488 -1.996 0.00 0.00 +0.001 A ATOM 66 N LIG 1 -3.668 -5.363 1.120 0.00 0.00 -0.360 N ATOM 67 H LIG 1 -3.236 -6.224 1.425 0.00 0.00 +0.165 HD ATOM 68 C LIG 1 -5.766 -3.526 -1.085 0.00 0.00 +0.010 A ATOM 69 C LIG 1 -3.512 -4.145 1.724 0.00 0.00 +0.087 A ENDBRANCH 59 60 ENDBRANCH 12 59 BRANCH 17 70 ATOM 70 C LIG 1 -4.277 0.250 -2.409 0.00 0.00 +0.086 C BRANCH 70 71 ATOM 71 C LIG 1 -5.491 1.115 -2.328 0.00 0.00 +0.038 A ATOM 72 N LIG 1 -5.638 2.280 -3.046 0.00 0.00 -0.348 N ATOM 73 H LIG 1 -4.971 2.672 -3.702 0.00 0.00 +0.166 HD ATOM 74 C LIG 1 -6.825 2.844 -2.669 0.00 0.00 +0.196 A ATOM 75 N LIG 1 -7.446 2.111 -1.778 0.00 0.00 -0.244 NA ATOM 76 C LIG 1 -6.636 1.026 -1.568 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 17 70 BRANCH 32 77 ATOM 77 C LIG 1 5.668 1.503 -2.017 0.00 0.00 +0.152 C BRANCH 77 78 ATOM 78 C LIG 1 6.918 0.900 -2.587 0.00 0.00 +0.307 C ATOM 79 O LIG 1 7.108 -0.307 -2.643 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 7.808 1.808 -3.030 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 7.538 2.740 -2.912 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 32 77 TORSDOF 12