REMARK Name = BDB055919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 -2.766 -3.312 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.413 -4.056 -3.291 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.104 -4.298 -4.000 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.017 -2.402 -2.616 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.717 -1.796 -4.228 0.00 0.00 +0.169 C BRANCH 5 7 ATOM 6 C LIG 1 -0.884 -0.284 -5.372 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -0.060 -0.561 -4.290 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -0.395 -0.184 -3.412 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -0.896 -0.979 -6.384 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -1.901 0.854 -5.097 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 N LIG 1 -1.351 1.827 -4.140 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -1.994 2.187 -3.430 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -0.306 2.668 -4.485 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.300 2.550 -5.545 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -0.065 3.835 -3.497 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 N LIG 1 0.047 3.398 -2.095 0.00 0.00 -0.302 N ATOM 17 H LIG 1 0.944 3.019 -1.829 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.047 3.057 -1.324 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -2.184 3.037 -1.787 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -0.698 2.829 0.165 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 N LIG 1 -0.783 4.129 0.837 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -0.092 4.810 0.543 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -1.991 4.678 1.231 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -3.048 4.049 1.258 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -1.890 6.139 1.720 0.00 0.00 +0.162 C ATOM 26 N LIG 1 -3.107 6.848 1.342 0.00 0.00 -0.288 N ATOM 27 C LIG 1 -3.347 7.156 0.022 0.00 0.00 +0.237 C ATOM 28 O LIG 1 -2.475 6.981 -0.839 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 -3.939 7.114 2.498 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -2.933 7.187 3.636 0.00 0.00 +0.021 C ATOM 31 C LIG 1 -1.871 6.161 3.254 0.00 0.00 +0.033 C BRANCH 27 32 ATOM 32 C LIG 1 -4.764 7.622 -0.372 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 N LIG 1 -4.676 8.335 -1.647 0.00 0.00 -0.304 N ATOM 34 H LIG 1 -4.099 7.889 -2.352 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.767 9.707 -1.698 0.00 0.00 +0.211 C ATOM 36 O LIG 1 -5.129 10.400 -0.752 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 -4.443 10.295 -3.045 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 -5.734 6.432 -0.443 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -5.350 5.380 -1.484 0.00 0.00 +0.071 C BRANCH 39 40 ATOM 40 S LIG 1 -6.524 3.980 -1.470 0.00 0.00 -0.164 S ATOM 41 C LIG 1 -5.833 3.040 -0.082 0.00 0.00 +0.084 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 42 ATOM 42 C LIG 1 -1.523 1.701 0.809 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -0.830 0.335 0.696 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 0.274 0.186 1.744 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 N LIG 1 1.016 -1.060 1.566 0.00 0.00 -0.253 NA ATOM 46 C LIG 1 1.940 -1.106 0.675 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 N LIG 1 2.360 -0.156 -0.188 0.00 0.00 -0.370 N ATOM 48 H LIG 1 2.091 0.792 0.034 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 3.356 -0.214 -0.377 0.00 0.00 +0.159 HD ENDBRANCH 46 47 BRANCH 46 50 ATOM 50 N LIG 1 2.689 -2.215 0.510 0.00 0.00 -0.370 N ATOM 51 H LIG 1 2.285 -3.031 0.988 0.00 0.00 +0.159 HD ATOM 52 H LIG 1 2.817 -2.484 -0.460 0.00 0.00 +0.159 HD ENDBRANCH 46 50 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 20 42 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 53 ATOM 53 C LIG 1 1.143 4.704 -3.916 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 2.490 4.204 -3.425 0.00 0.00 -0.045 A ATOM 55 C LIG 1 3.118 4.841 -2.344 0.00 0.00 +0.004 A ATOM 56 C LIG 1 4.340 4.371 -1.857 0.00 0.00 +0.000 A ATOM 57 C LIG 1 4.932 3.245 -2.427 0.00 0.00 +0.000 A ATOM 58 C LIG 1 4.325 2.615 -3.509 0.00 0.00 +0.000 A ATOM 59 C LIG 1 3.108 3.089 -4.006 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 15 53 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 60 ATOM 60 C LIG 1 -2.444 1.529 -6.366 0.00 0.00 +0.042 C BRANCH 60 61 ATOM 61 C LIG 1 -3.395 0.636 -7.161 0.00 0.00 +0.071 C BRANCH 61 63 ATOM 62 C LIG 1 -4.913 0.254 -9.432 0.00 0.00 +0.084 C ATOM 63 S LIG 1 -4.173 1.612 -8.494 0.00 0.00 -0.164 S ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 10 60 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 64 ATOM 64 C LIG 1 2.108 -1.518 -3.663 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 3.086 -2.557 -4.130 0.00 0.00 +0.307 C ATOM 66 O LIG 1 2.816 -3.663 -4.568 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 4.362 -2.159 -3.970 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 4.913 -2.911 -4.277 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 5 64 ENDBRANCH 1 5 BRANCH 2 69 ATOM 69 C LIG 1 -0.361 -5.175 -2.736 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C LIG 1 -0.216 -5.287 -1.201 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -0.576 -4.139 -0.522 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -1.003 -3.411 -1.098 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 0.061 -6.336 -0.623 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -0.996 -4.186 0.876 0.00 0.00 +0.163 C BRANCH 74 75 ATOM 75 C LIG 1 0.212 -4.405 1.829 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -0.104 -4.573 3.161 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -1.072 -4.540 3.455 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 1.389 -4.337 1.473 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 0.879 -4.859 4.207 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LIG 1 1.623 -3.612 4.741 0.00 0.00 +0.234 C ATOM 81 N LIG 1 1.070 -2.400 4.403 0.00 0.00 -0.305 N ATOM 82 H LIG 1 0.646 -2.310 3.481 0.00 0.00 +0.149 HD ATOM 83 O LIG 1 2.565 -3.708 5.532 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C LIG 1 1.343 -1.202 5.173 0.00 0.00 +0.200 C BRANCH 84 85 ATOM 85 C LIG 1 2.634 -0.434 4.878 0.00 0.00 +0.231 C ATOM 86 N LIG 1 3.393 -0.888 3.834 0.00 0.00 -0.303 N ATOM 87 H LIG 1 2.973 -1.605 3.244 0.00 0.00 +0.149 HD ATOM 88 O LIG 1 2.949 0.546 5.560 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 C LIG 1 4.582 -0.217 3.286 0.00 0.00 +0.159 C BRANCH 89 90 ATOM 90 C LIG 1 5.773 -0.195 4.277 0.00 0.00 +0.234 C ATOM 91 N LIG 1 5.576 0.577 5.395 0.00 0.00 -0.302 N ATOM 92 H LIG 1 4.626 0.902 5.567 0.00 0.00 +0.150 HD ATOM 93 O LIG 1 6.838 -0.752 4.026 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 C LIG 1 6.552 0.671 6.481 0.00 0.00 +0.167 C BRANCH 94 95 ATOM 95 C LIG 1 6.051 -0.080 7.728 0.00 0.00 +0.231 C ATOM 96 O LIG 1 6.819 -0.630 8.513 0.00 0.00 -0.274 OA ATOM 97 N LIG 1 4.718 0.014 8.018 0.00 0.00 -0.328 N ATOM 98 H LIG 1 4.402 -0.522 8.817 0.00 0.00 +0.145 HD ATOM 99 H LIG 1 4.031 0.230 7.306 0.00 0.00 +0.145 HD ENDBRANCH 94 95 BRANCH 94 100 ATOM 100 C LIG 1 6.801 2.140 6.806 0.00 0.00 +0.127 C BRANCH 100 101 ATOM 101 C LIG 1 7.918 2.341 7.800 0.00 0.00 +0.213 C ATOM 102 O LIG 1 7.758 2.916 8.871 0.00 0.00 -0.276 OA ATOM 103 N LIG 1 9.155 1.917 7.409 0.00 0.00 -0.329 N ATOM 104 H LIG 1 9.893 1.972 8.107 0.00 0.00 +0.145 HD ATOM 105 H LIG 1 9.304 1.285 6.634 0.00 0.00 +0.145 HD ENDBRANCH 100 101 ENDBRANCH 94 100 ENDBRANCH 91 94 ENDBRANCH 89 90 BRANCH 89 106 ATOM 106 C LIG 1 4.253 1.191 2.753 0.00 0.00 +0.034 C BRANCH 106 107 ATOM 107 C LIG 1 5.433 1.941 2.102 0.00 0.00 -0.015 C ATOM 108 C LIG 1 4.978 3.346 1.703 0.00 0.00 +0.007 C ATOM 109 C LIG 1 5.996 1.211 0.881 0.00 0.00 +0.007 C ENDBRANCH 106 107 ENDBRANCH 89 106 ENDBRANCH 86 89 ENDBRANCH 84 85 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 110 ATOM 110 C LIG 1 1.846 -6.005 3.869 0.00 0.00 +0.043 C BRANCH 110 111 ATOM 111 C LIG 1 2.471 -6.644 5.113 0.00 0.00 +0.123 C BRANCH 111 112 ATOM 112 C LIG 1 3.977 -6.638 5.040 0.00 0.00 +0.305 C ATOM 113 O LIG 1 4.629 -7.624 4.721 0.00 0.00 -0.251 OA BRANCH 112 114 ATOM 114 O LIG 1 4.537 -5.447 5.335 0.00 0.00 -0.481 OA ATOM 115 H LIG 1 3.892 -4.733 5.561 0.00 0.00 +0.295 HD ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 79 110 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 116 ATOM 116 C LIG 1 -2.137 -5.196 1.146 0.00 0.00 +0.069 C BRANCH 116 117 ATOM 117 C LIG 1 -3.230 -5.218 0.116 0.00 0.00 -0.020 A ATOM 118 C LIG 1 -4.110 -4.152 -0.261 0.00 0.00 +0.003 A ATOM 119 C LIG 1 -4.965 -4.646 -1.247 0.00 0.00 +0.047 A ATOM 120 C LIG 1 -5.963 -3.870 -1.848 0.00 0.00 +0.026 A ATOM 121 C LIG 1 -6.089 -2.543 -1.432 0.00 0.00 +0.002 A ATOM 122 C LIG 1 -5.253 -2.017 -0.451 0.00 0.00 +0.001 A ATOM 123 N LIG 1 -4.625 -5.962 -1.461 0.00 0.00 -0.360 N ATOM 124 H LIG 1 -5.109 -6.579 -2.097 0.00 0.00 +0.165 HD ATOM 125 C LIG 1 -4.263 -2.809 0.144 0.00 0.00 +0.010 A ATOM 126 C LIG 1 -3.583 -6.316 -0.649 0.00 0.00 +0.087 A ENDBRANCH 116 117 ENDBRANCH 74 116 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 127 ATOM 127 C LIG 1 0.024 -6.507 -3.406 0.00 0.00 +0.067 C BRANCH 127 128 ATOM 128 C LIG 1 -0.420 -6.561 -4.851 0.00 0.00 -0.045 A ATOM 129 C LIG 1 0.480 -6.299 -5.894 0.00 0.00 +0.007 A ATOM 130 C LIG 1 0.045 -6.298 -7.222 0.00 0.00 +0.045 A ATOM 131 C LIG 1 -1.290 -6.569 -7.507 0.00 0.00 +0.117 A ATOM 132 C LIG 1 -2.193 -6.842 -6.489 0.00 0.00 +0.045 A ATOM 133 C LIG 1 -1.761 -6.835 -5.162 0.00 0.00 +0.007 A BRANCH 131 134 ATOM 134 O LIG 1 -1.758 -6.572 -8.788 0.00 0.00 -0.507 OA ATOM 135 H LIG 1 -1.028 -6.328 -9.382 0.00 0.00 +0.292 HD ENDBRANCH 131 134 ENDBRANCH 127 128 ENDBRANCH 69 127 ENDBRANCH 2 69 TORSDOF 53