REMARK Name = BDB049122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.355 -3.005 -0.043 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.391 -2.654 -1.546 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.741 -3.705 -2.377 0.00 0.00 -0.307 N ATOM 4 H LIG 1 3.251 -4.472 -1.958 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.088 -1.536 -1.963 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.020 -3.469 -3.792 0.00 0.00 +0.103 C ATOM 7 C LIG 1 4.522 -3.494 -4.017 0.00 0.00 -0.024 A ATOM 8 C LIG 1 5.159 -4.580 -4.647 0.00 0.00 -0.042 A ATOM 9 C LIG 1 6.552 -4.554 -4.825 0.00 0.00 +0.004 A ATOM 10 C LIG 1 7.306 -3.477 -4.365 0.00 0.00 +0.000 A ATOM 11 C LIG 1 6.682 -2.412 -3.725 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.377 -5.741 -5.212 0.00 0.00 +0.035 C ATOM 13 C LIG 1 2.968 -5.854 -4.632 0.00 0.00 +0.007 C ATOM 14 C LIG 1 5.299 -2.421 -3.553 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.276 -4.496 -4.658 0.00 0.00 +0.027 C ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 N LIG 1 2.577 -1.780 0.728 0.00 0.00 -0.302 N ATOM 17 H LIG 1 1.905 -1.041 0.561 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 3.865 -1.419 1.068 0.00 0.00 +0.235 C ATOM 19 O LIG 1 4.816 -2.181 0.891 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 4.049 -0.029 1.736 0.00 0.00 +0.174 C BRANCH 20 21 ATOM 21 N LIG 1 5.258 -0.171 2.568 0.00 0.00 -0.302 N ATOM 22 H LIG 1 6.067 -0.451 2.025 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 5.171 -0.650 3.857 0.00 0.00 +0.230 C ATOM 24 O LIG 1 4.104 -0.666 4.467 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 6.521 -1.055 4.522 0.00 0.00 +0.137 C ATOM 26 C LIG 1 7.486 -1.783 3.591 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 6.274 -1.807 5.780 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 5.565 -1.285 6.308 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 5.761 -3.159 5.568 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C LIG 1 4.181 1.175 0.744 0.00 0.00 +0.038 C ATOM 31 C LIG 1 2.899 1.367 -0.076 0.00 0.00 +0.025 C ATOM 32 C LIG 1 4.421 2.459 1.571 0.00 0.00 +0.025 C BRANCH 30 33 ATOM 33 S LIG 1 5.635 0.903 -0.399 0.00 0.00 -0.143 S BRANCH 33 34 ATOM 34 C LIG 1 5.705 2.477 -1.321 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 C LIG 1 6.717 2.425 -2.474 0.00 0.00 +0.225 C ATOM 36 N LIG 1 7.231 3.646 -2.929 0.00 0.00 -0.301 N ATOM 37 C LIG 1 8.259 3.600 -3.962 0.00 0.00 +0.132 C ATOM 38 O LIG 1 7.038 1.362 -3.012 0.00 0.00 -0.275 OA BRANCH 36 39 ATOM 39 C LIG 1 7.058 4.931 -2.227 0.00 0.00 +0.141 C BRANCH 39 40 ATOM 40 C LIG 1 8.118 5.161 -1.122 0.00 0.00 +0.157 C BRANCH 40 41 ATOM 41 O LIG 1 9.367 5.568 -1.685 0.00 0.00 -0.388 OA ATOM 42 H LIG 1 9.220 6.362 -2.223 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 7.662 6.218 -0.114 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 6.516 5.781 0.599 0.00 0.00 -0.392 OA ATOM 45 H LIG 1 6.829 5.238 1.347 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 20 30 ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 1 46 ATOM 46 C LIG 1 1.065 -3.744 0.352 0.00 0.00 +0.067 C BRANCH 46 50 ATOM 47 C LIG 1 -2.642 -1.800 -0.794 0.00 0.00 -0.043 A ATOM 48 C LIG 1 -2.007 -1.467 0.409 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -0.811 -2.090 0.788 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -0.227 -3.062 -0.030 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -0.856 -3.399 -1.233 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -2.047 -2.777 -1.605 0.00 0.00 +0.004 A BRANCH 47 57 ATOM 53 C LIG 1 -5.514 1.903 0.152 0.00 0.00 +0.237 C ATOM 54 N LIG 1 -4.964 0.666 -0.120 0.00 0.00 -0.288 N ATOM 55 C LIG 1 -5.605 -0.526 0.406 0.00 0.00 +0.163 C ATOM 56 C LIG 1 -5.172 -1.671 -0.511 0.00 0.00 +0.041 C ATOM 57 C LIG 1 -3.931 -1.168 -1.263 0.00 0.00 +0.039 C ATOM 58 C LIG 1 -4.003 0.357 -1.169 0.00 0.00 +0.117 C ATOM 59 O LIG 1 -6.463 2.020 0.934 0.00 0.00 -0.274 OA BRANCH 55 60 ATOM 60 C LIG 1 -5.280 -0.812 1.888 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -6.101 -1.774 2.443 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -6.876 -2.140 1.905 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -4.380 -0.258 2.517 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -5.999 -2.214 3.829 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -7.373 -2.160 4.485 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -7.924 -3.269 5.160 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -9.200 -3.165 5.735 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -9.906 -1.968 5.681 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -9.354 -0.859 5.046 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -7.178 -4.577 5.254 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -5.669 -4.376 5.124 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -8.096 -0.955 4.453 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -5.361 -3.611 3.840 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 55 60 BRANCH 53 74 ATOM 74 C LIG 1 -4.948 3.138 -0.591 0.00 0.00 +0.164 C BRANCH 74 76 ATOM 75 C LIG 1 -6.691 3.269 -2.339 0.00 0.00 +0.230 C ATOM 76 N LIG 1 -6.110 3.790 -1.199 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -6.732 4.316 -0.591 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -6.170 2.373 -3.000 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -8.054 3.900 -2.691 0.00 0.00 +0.137 C ATOM 80 C LIG 1 -8.727 3.170 -3.850 0.00 0.00 +0.034 C BRANCH 79 82 ATOM 81 C LIG 1 -6.973 5.726 -3.934 0.00 0.00 +0.101 C ATOM 82 N LIG 1 -7.948 5.363 -2.912 0.00 0.00 -0.309 NA ATOM 83 H LIG 1 -8.863 5.712 -3.192 0.00 0.00 +0.122 HD ENDBRANCH 79 82 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 84 ATOM 84 C LIG 1 -4.132 4.095 0.329 0.00 0.00 -0.011 C ATOM 85 C LIG 1 -3.668 5.312 -0.504 0.00 0.00 +0.013 C ATOM 86 C LIG 1 -4.925 4.604 1.546 0.00 0.00 +0.013 C ATOM 87 C LIG 1 -2.875 3.372 0.847 0.00 0.00 +0.013 C ENDBRANCH 74 84 ENDBRANCH 53 74 ENDBRANCH 47 57 ENDBRANCH 46 50 ENDBRANCH 1 46 TORSDOF 26