REMARK Name = BDB012039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.807 -1.615 0.109 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.048 -0.608 0.708 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.988 -0.033 0.005 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.660 -0.469 -1.290 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -1.428 -1.493 -1.871 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.487 -2.075 -1.169 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -5.008 -1.427 1.192 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -5.730 -1.952 1.689 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.939 -2.220 0.839 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -3.910 -3.414 1.113 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -8.743 0.276 0.425 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.498 0.898 0.417 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.811 0.980 -0.878 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.805 -0.166 -0.800 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.325 -0.109 0.656 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -6.464 0.607 1.408 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -9.704 0.880 -0.059 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.590 1.022 -2.211 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.575 1.986 -2.257 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.015 2.164 -1.353 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.260 0.341 -3.175 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.467 2.097 -3.399 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.596 3.051 -3.073 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.404 4.435 -3.238 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.446 5.319 -2.931 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.673 4.832 -2.482 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.860 3.463 -2.311 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.056 4.965 -3.655 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.223 4.024 -4.535 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.824 2.574 -2.595 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.769 2.602 -4.669 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.908 -1.109 1.108 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -9.929 -2.065 0.398 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -9.651 -2.132 -1.120 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.758 -3.497 0.959 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -11.399 -1.645 0.612 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 37 C LIG 1 -8.544 -1.439 3.548 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -9.260 -0.875 2.510 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -10.021 -0.235 2.704 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -7.563 -2.152 3.342 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -9.043 -1.029 4.953 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -8.136 0.090 5.462 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -10.024 -3.163 5.569 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -9.019 -2.162 5.891 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -9.159 -1.835 6.842 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 32 38 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 0.467 0.187 -2.055 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 1.524 0.535 -1.151 0.00 0.00 -0.487 OA BRANCH 47 48 ATOM 48 C LIG 1 2.788 0.331 -1.621 0.00 0.00 +0.121 A ATOM 49 C LIG 1 3.223 -0.879 -2.160 0.00 0.00 +0.046 A ATOM 50 C LIG 1 4.557 -1.034 -2.546 0.00 0.00 +0.009 A ATOM 51 C LIG 1 5.472 0.014 -2.369 0.00 0.00 -0.028 A ATOM 52 C LIG 1 5.027 1.222 -1.814 0.00 0.00 +0.009 A ATOM 53 C LIG 1 3.693 1.374 -1.434 0.00 0.00 +0.046 A BRANCH 51 54 ATOM 54 C LIG 1 6.941 -0.177 -2.688 0.00 0.00 +0.165 C BRANCH 54 55 ATOM 55 N LIG 1 7.703 -0.484 -1.469 0.00 0.00 -0.216 N ATOM 56 C LIG 1 8.384 0.499 -0.779 0.00 0.00 +0.236 C ATOM 57 O LIG 1 8.478 1.647 -1.230 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 8.965 0.230 0.608 0.00 0.00 +0.088 C ATOM 59 C LIG 1 10.028 -0.868 0.715 0.00 0.00 +0.087 C ATOM 60 C LIG 1 9.857 -1.404 2.136 0.00 0.00 +0.013 C ATOM 61 C LIG 1 8.356 -1.366 2.360 0.00 0.00 +0.002 C ATOM 62 C LIG 1 7.889 -0.101 1.656 0.00 0.00 +0.013 C BRANCH 59 63 ATOM 63 C LIG 1 11.448 -0.393 0.445 0.00 0.00 +0.217 C ATOM 64 N LIG 1 11.886 0.667 1.193 0.00 0.00 -0.308 N ATOM 65 H LIG 1 11.258 1.154 1.817 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 12.160 -0.957 -0.383 0.00 0.00 -0.275 OA BRANCH 64 67 ATOM 67 C LIG 1 13.157 1.325 0.910 0.00 0.00 +0.103 C ATOM 68 C LIG 1 13.532 2.188 2.099 0.00 0.00 -0.024 A ATOM 69 C LIG 1 13.329 3.584 2.087 0.00 0.00 -0.042 A ATOM 70 C LIG 1 13.667 4.335 3.224 0.00 0.00 +0.004 A ATOM 71 C LIG 1 14.176 3.716 4.366 0.00 0.00 +0.000 A ATOM 72 C LIG 1 14.360 2.336 4.385 0.00 0.00 +0.000 A ATOM 73 C LIG 1 12.825 4.306 0.860 0.00 0.00 +0.035 C ATOM 74 C LIG 1 12.227 3.390 -0.204 0.00 0.00 +0.007 C ATOM 75 C LIG 1 14.040 1.575 3.258 0.00 0.00 +0.006 A ATOM 76 C LIG 1 13.085 2.143 -0.390 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 59 63 ENDBRANCH 56 58 BRANCH 55 77 ATOM 77 N LIG 1 7.548 -1.814 -1.006 0.00 0.00 -0.230 N ATOM 78 H LIG 1 6.654 -2.007 -0.563 0.00 0.00 +0.173 HD ATOM 79 C LIG 1 8.159 -2.825 -1.760 0.00 0.00 +0.246 C ATOM 80 O LIG 1 8.998 -2.577 -2.624 0.00 0.00 -0.273 OA BRANCH 79 81 ATOM 81 C LIG 1 7.673 -4.251 -1.381 0.00 0.00 +0.139 C ATOM 82 C LIG 1 8.252 -4.696 -0.044 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 7.882 -5.236 -2.468 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 7.373 -6.092 -2.239 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 9.280 -5.601 -2.689 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 55 77 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20