REMARK Name = BDB015312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 1.271 0.647 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.623 0.880 1.952 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.965 0.734 2.310 0.00 0.00 +0.013 A ATOM 4 C LIG 1 2.969 0.954 1.357 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.630 1.382 0.069 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.287 1.544 -0.278 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.381 0.703 1.747 0.00 0.00 +0.244 C ATOM 8 N LIG 1 5.189 0.162 0.771 0.00 0.00 -0.307 N ATOM 9 H LIG 1 4.741 -0.183 -0.069 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.764 0.920 2.890 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 6.526 -0.320 1.083 0.00 0.00 +0.093 C ATOM 12 C LIG 1 7.494 0.786 1.522 0.00 0.00 +0.131 C ATOM 13 N LIG 1 8.778 0.400 0.963 0.00 0.00 -0.287 N ATOM 14 C LIG 1 10.042 0.773 1.347 0.00 0.00 +0.237 C ATOM 15 O LIG 1 11.030 0.330 0.744 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 8.613 -0.478 -0.181 0.00 0.00 +0.164 C ATOM 17 C LIG 1 7.180 -1.003 -0.124 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 8.794 0.300 -1.500 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.475 -0.424 -2.454 0.00 0.00 -0.307 N ATOM 20 H LIG 1 10.155 -1.083 -2.091 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.315 1.415 -1.697 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 9.763 0.107 -3.781 0.00 0.00 +0.103 C ATOM 23 C LIG 1 10.786 -0.801 -4.433 0.00 0.00 -0.024 A ATOM 24 C LIG 1 10.384 -1.871 -5.250 0.00 0.00 -0.042 A ATOM 25 C LIG 1 11.362 -2.721 -5.791 0.00 0.00 +0.004 A ATOM 26 C LIG 1 12.712 -2.512 -5.527 0.00 0.00 +0.000 A ATOM 27 C LIG 1 13.109 -1.457 -4.710 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.930 -2.105 -5.616 0.00 0.00 +0.035 C ATOM 29 C LIG 1 7.922 -1.174 -4.929 0.00 0.00 +0.007 C ATOM 30 C LIG 1 12.150 -0.609 -4.164 0.00 0.00 +0.006 A ATOM 31 C LIG 1 8.504 0.210 -4.663 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 10.223 1.750 2.538 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 11.408 1.251 3.256 0.00 0.00 -0.302 N ATOM 34 H LIG 1 12.257 1.210 2.699 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 11.277 0.283 4.236 0.00 0.00 +0.230 C ATOM 36 O LIG 1 10.188 -0.108 4.656 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 12.628 -0.281 4.740 0.00 0.00 +0.137 C ATOM 38 C LIG 1 13.093 -1.385 3.790 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 12.487 -0.860 6.096 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 11.626 -1.418 6.106 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 12.366 0.193 7.104 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 10.410 3.238 2.100 0.00 0.00 -0.011 C ATOM 43 C LIG 1 9.110 3.796 1.498 0.00 0.00 +0.013 C ATOM 44 C LIG 1 11.549 3.412 1.073 0.00 0.00 +0.013 C ATOM 45 C LIG 1 10.764 4.088 3.342 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 -1.175 1.324 0.217 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 -1.432 0.114 -0.490 0.00 0.00 -0.487 OA BRANCH 47 55 ATOM 48 C LIG 1 -8.121 -0.119 0.138 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -7.550 0.430 -1.012 0.00 0.00 -0.284 N ATOM 50 C LIG 1 -7.612 -0.325 -2.284 0.00 0.00 +0.167 C ATOM 51 C LIG 1 -6.605 -1.481 -2.252 0.00 0.00 +0.067 C ATOM 52 C LIG 1 -5.248 -0.999 -1.761 0.00 0.00 -0.040 A ATOM 53 C LIG 1 -5.100 0.256 -1.119 0.00 0.00 -0.023 A ATOM 54 C LIG 1 -3.823 0.674 -0.697 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -2.716 -0.157 -0.868 0.00 0.00 +0.121 A ATOM 56 C LIG 1 -2.881 -1.399 -1.489 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -4.132 -1.826 -1.928 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -6.295 1.181 -0.928 0.00 0.00 +0.144 C ATOM 59 O LIG 1 -8.770 -1.171 0.095 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 -8.979 -0.735 -2.876 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -9.618 -1.776 -2.246 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -9.391 -1.873 -1.258 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -9.444 -0.175 -3.874 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -10.906 -2.270 -2.686 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -11.269 -3.618 -2.078 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -12.604 -4.057 -2.226 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -13.002 -5.297 -1.718 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -12.087 -6.098 -1.033 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -10.771 -5.673 -0.875 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -13.560 -3.217 -3.028 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -13.430 -1.727 -2.730 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -10.354 -4.450 -1.409 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -12.022 -1.267 -2.328 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 -8.086 0.684 1.469 0.00 0.00 +0.164 C BRANCH 74 76 ATOM 75 C LIG 1 -9.972 2.283 1.292 0.00 0.00 +0.231 C ATOM 76 N LIG 1 -9.488 1.058 1.710 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -10.152 0.293 1.768 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -9.245 3.162 0.832 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -11.511 2.439 1.412 0.00 0.00 +0.140 C BRANCH 79 80 ATOM 80 N LIG 1 -11.824 3.866 1.618 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -11.370 4.422 0.885 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -13.244 4.158 1.691 0.00 0.00 +0.101 C ENDBRANCH 79 80 BRANCH 79 84 ATOM 83 C LIG 1 -11.860 2.394 -1.145 0.00 0.00 +0.006 C ATOM 84 C LIG 1 -12.183 1.756 0.206 0.00 0.00 +0.025 C ENDBRANCH 79 84 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 85 ATOM 85 C LIG 1 -7.467 -0.096 2.675 0.00 0.00 -0.011 C ATOM 86 C LIG 1 -8.265 -1.354 3.079 0.00 0.00 +0.013 C ATOM 87 C LIG 1 -7.424 0.843 3.901 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -6.015 -0.515 2.359 0.00 0.00 +0.013 C ENDBRANCH 74 85 ENDBRANCH 48 74 ENDBRANCH 47 55 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20