REMARK Name = BDB060227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.606 -0.314 -0.193 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.690 0.643 0.172 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -1.003 1.396 0.774 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.427 -1.042 -1.168 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.523 0.921 -0.622 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 C LIG 1 1.404 1.732 0.335 0.00 0.00 +0.236 C ATOM 7 N LIG 1 2.460 1.031 0.877 0.00 0.00 -0.305 N ATOM 8 H LIG 1 2.401 0.018 0.872 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.107 2.873 0.686 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.270 1.634 1.931 0.00 0.00 +0.200 C BRANCH 10 11 ATOM 11 C LIG 1 4.532 0.825 2.243 0.00 0.00 +0.231 C ATOM 12 N LIG 1 4.832 -0.141 1.293 0.00 0.00 -0.303 N ATOM 13 H LIG 1 4.524 0.119 0.358 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.220 1.041 3.236 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 6.144 -0.784 1.298 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 7.002 -0.013 0.282 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.352 -0.123 0.480 0.00 0.00 -0.302 N ATOM 18 H LIG 1 8.722 -0.743 1.191 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 6.496 0.618 -0.647 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 9.321 0.587 -0.345 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 10.530 -0.344 -0.540 0.00 0.00 +0.234 C ATOM 22 N LIG 1 11.320 -0.024 -1.630 0.00 0.00 -0.302 N ATOM 23 H LIG 1 10.820 0.431 -2.387 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 10.781 -1.269 0.235 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 12.397 -0.917 -2.075 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 11.745 -2.153 -2.749 0.00 0.00 +0.231 C ATOM 27 O LIG 1 10.589 -2.146 -3.176 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 12.536 -3.240 -2.979 0.00 0.00 -0.328 N ATOM 29 H LIG 1 13.374 -3.415 -2.448 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 12.061 -4.051 -3.356 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 13.427 -1.226 -0.969 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 14.890 -1.271 -1.469 0.00 0.00 -0.015 C ATOM 33 C LIG 1 15.779 -1.941 -0.416 0.00 0.00 +0.007 C ATOM 34 C LIG 1 15.434 0.129 -1.774 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 9.801 1.894 0.311 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 8.717 2.941 0.428 0.00 0.00 -0.045 A ATOM 37 C LIG 1 8.372 3.738 -0.672 0.00 0.00 +0.004 A ATOM 38 C LIG 1 7.346 4.678 -0.568 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.646 4.825 0.630 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.981 4.036 1.728 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.014 3.103 1.630 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 C LIG 1 6.049 -2.254 0.876 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 5.322 -3.126 1.899 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 6.026 -3.269 3.223 0.00 0.00 +0.305 C ATOM 45 O LIG 1 5.500 -3.652 4.259 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 7.342 -3.000 3.188 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 7.647 -3.186 4.103 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 15 42 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 48 ATOM 48 C LIG 1 0.214 1.690 -1.928 0.00 0.00 +0.141 C ATOM 49 C LIG 1 1.450 2.320 -2.566 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 -0.321 0.802 -2.925 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 -0.886 0.135 -2.476 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 5 48 ENDBRANCH 2 5 BRANCH 1 52 ATOM 52 C LIG 1 -2.823 -0.443 0.738 0.00 0.00 +0.163 C BRANCH 52 54 ATOM 53 C LIG 1 -4.790 -0.327 -0.753 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -3.908 -1.084 -0.007 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.750 -2.043 -0.287 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -4.745 0.904 -0.763 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 -5.865 -1.143 -1.523 0.00 0.00 +0.159 C BRANCH 57 59 ATOM 58 C LIG 1 -7.735 0.436 -1.380 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.785 -0.201 -2.151 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.436 0.308 -2.965 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -7.999 0.089 -0.228 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 -8.399 1.667 -2.039 0.00 0.00 +0.169 C BRANCH 62 64 ATOM 63 C LIG 1 -10.766 1.181 -1.573 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.634 1.926 -1.295 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -9.503 2.159 -0.316 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -10.850 0.446 -2.559 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 -11.900 1.314 -0.530 0.00 0.00 +0.159 C BRANCH 67 70 ATOM 68 C LIG 1 -15.088 0.825 -2.513 0.00 0.00 +0.109 C ATOM 69 C LIG 1 -14.019 1.575 -1.761 0.00 0.00 +0.211 C ATOM 70 N LIG 1 -13.110 0.757 -1.130 0.00 0.00 -0.304 N ATOM 71 H LIG 1 -12.991 -0.159 -1.554 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 -13.973 2.803 -1.727 0.00 0.00 -0.276 OA ENDBRANCH 67 70 BRANCH 67 73 ATOM 73 C LIG 1 -11.521 0.576 0.763 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -12.399 0.943 1.978 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -13.751 0.227 1.972 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -11.658 0.603 3.276 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 77 ATOM 77 C LIG 1 -7.458 2.871 -1.941 0.00 0.00 +0.152 C BRANCH 77 78 ATOM 78 C LIG 1 -6.344 2.760 -2.949 0.00 0.00 +0.307 C ATOM 79 O LIG 1 -6.335 1.950 -3.868 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 -5.348 3.648 -2.749 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 -5.450 4.197 -1.947 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 58 62 ENDBRANCH 57 59 BRANCH 57 82 ATOM 82 C LIG 1 -5.242 -2.063 -2.575 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 -6.309 -2.844 -3.349 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 -5.697 -3.895 -4.239 0.00 0.00 +0.305 C ATOM 85 O LIG 1 -4.588 -4.381 -4.089 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 -6.529 -4.299 -5.223 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 -7.390 -3.836 -5.234 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 57 82 ENDBRANCH 53 57 ENDBRANCH 52 54 BRANCH 52 88 ATOM 88 C LIG 1 -2.405 -1.262 1.973 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C LIG 1 -3.536 -1.483 2.954 0.00 0.00 -0.041 A ATOM 90 C LIG 1 -3.999 -2.781 3.219 0.00 0.00 +0.053 A ATOM 91 C LIG 1 -5.054 -2.971 4.104 0.00 0.00 +0.158 A ATOM 92 C LIG 1 -5.651 -1.884 4.729 0.00 0.00 +0.158 A ATOM 93 C LIG 1 -5.203 -0.597 4.489 0.00 0.00 +0.049 A ATOM 94 C LIG 1 -4.142 -0.395 3.604 0.00 0.00 +0.007 A BRANCH 92 95 ATOM 95 O LIG 1 -6.691 -2.079 5.593 0.00 0.00 -0.503 OA ATOM 96 H LIG 1 -6.828 -3.047 5.600 0.00 0.00 +0.292 HD ENDBRANCH 92 95 BRANCH 91 97 ATOM 97 O LIG 1 -5.538 -4.217 4.390 0.00 0.00 -0.503 OA ATOM 98 H LIG 1 -5.011 -4.873 3.901 0.00 0.00 +0.292 HD ENDBRANCH 91 97 ENDBRANCH 88 89 ENDBRANCH 52 88 ENDBRANCH 1 52 TORSDOF 41