REMARK Name = BDB015318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.056 -1.668 -1.971 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.171 -1.288 -1.376 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.594 -1.009 -0.052 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.939 -0.740 -0.086 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -2.399 -0.814 -1.396 0.00 0.00 -0.271 N ATOM 6 C LIG 1 -3.720 -0.593 -1.866 0.00 0.00 +0.319 C ATOM 7 N LIG 1 -4.691 -0.597 -0.884 0.00 0.00 -0.292 N ATOM 8 H LIG 1 -4.464 -0.704 0.094 0.00 0.00 +0.151 HD ATOM 9 O LIG 1 -3.942 -0.444 -3.064 0.00 0.00 -0.249 OA ATOM 10 C LIG 1 -1.299 -1.154 -2.202 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.216 -1.401 -3.591 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.002 -1.803 -4.143 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.126 -1.939 -3.344 0.00 0.00 +0.014 A ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 -6.069 -0.349 -1.252 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -6.465 1.128 -1.247 0.00 0.00 +0.131 C ATOM 16 N LIG 1 -7.914 1.090 -1.187 0.00 0.00 -0.287 N ATOM 17 C LIG 1 -8.662 2.119 -1.721 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -8.129 3.188 -2.036 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -8.381 -0.184 -0.624 0.00 0.00 +0.164 C ATOM 20 C LIG 1 -7.094 -0.971 -0.309 0.00 0.00 +0.056 C BRANCH 19 21 ATOM 21 C LIG 1 -9.176 0.000 0.683 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -9.913 -1.106 1.058 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -10.086 -1.837 0.378 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -9.118 1.022 1.361 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -10.844 -1.031 2.178 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -11.982 -2.021 1.988 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -12.180 -3.112 2.860 0.00 0.00 -0.042 A ATOM 28 C LIG 1 -13.265 -3.981 2.654 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -14.130 -3.800 1.576 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -13.923 -2.739 0.698 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.299 -3.325 4.061 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -9.931 -2.668 3.892 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -12.861 -1.862 0.905 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -10.101 -1.200 3.514 0.00 0.00 +0.027 C ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 17 35 ATOM 35 C LIG 1 -10.197 1.939 -1.850 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 N LIG 1 -10.797 2.829 -0.861 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -10.322 3.711 -0.681 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -11.831 2.427 -0.043 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -12.358 1.324 -0.154 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -12.260 3.479 0.997 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -11.281 3.463 2.167 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -13.614 3.186 1.510 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -13.657 2.182 1.708 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -14.649 3.496 0.532 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 45 ATOM 45 C LIG 1 -10.737 2.187 -3.299 0.00 0.00 -0.011 C ATOM 46 C LIG 1 -10.640 3.659 -3.746 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -9.961 1.312 -4.306 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -12.221 1.776 -3.376 0.00 0.00 +0.013 C ENDBRANCH 35 45 ENDBRANCH 17 35 ENDBRANCH 7 14 BRANCH 1 51 ATOM 49 N LIG 1 2.648 -0.693 -0.452 0.00 0.00 -0.281 N ATOM 50 H LIG 1 1.994 0.081 -0.471 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 2.307 -1.809 -1.196 0.00 0.00 +0.249 C ATOM 52 O LIG 1 2.951 -2.844 -1.325 0.00 0.00 -0.270 OA BRANCH 49 60 ATOM 53 C LIG 1 9.311 -1.710 -0.806 0.00 0.00 +0.237 C ATOM 54 N LIG 1 8.541 -1.165 0.210 0.00 0.00 -0.284 N ATOM 55 C LIG 1 8.874 0.077 0.952 0.00 0.00 +0.167 C ATOM 56 C LIG 1 7.723 0.624 1.840 0.00 0.00 +0.067 C ATOM 57 C LIG 1 6.366 0.280 1.288 0.00 0.00 -0.040 A ATOM 58 C LIG 1 6.197 -0.994 0.720 0.00 0.00 -0.025 A ATOM 59 C LIG 1 4.961 -1.353 0.164 0.00 0.00 +0.028 A ATOM 60 C LIG 1 3.893 -0.447 0.170 0.00 0.00 +0.034 A ATOM 61 C LIG 1 4.063 0.801 0.790 0.00 0.00 +0.023 A ATOM 62 C LIG 1 5.290 1.165 1.354 0.00 0.00 +0.006 A ATOM 63 C LIG 1 7.391 -1.922 0.694 0.00 0.00 +0.144 C ATOM 64 O LIG 1 9.182 -2.888 -1.164 0.00 0.00 -0.274 OA BRANCH 55 65 ATOM 65 C LIG 1 10.082 -0.169 1.887 0.00 0.00 +0.234 C ATOM 66 N LIG 1 10.810 0.974 2.166 0.00 0.00 -0.307 N ATOM 67 H LIG 1 10.875 1.630 1.397 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 10.325 -1.264 2.387 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 12.005 0.907 3.009 0.00 0.00 +0.103 C ATOM 70 C LIG 1 11.655 0.628 4.477 0.00 0.00 +0.033 C BRANCH 69 71 ATOM 71 C LIG 1 12.786 2.201 2.898 0.00 0.00 +0.008 A ATOM 72 C LIG 1 14.154 2.179 2.567 0.00 0.00 +0.128 A ATOM 73 F LIG 1 14.778 1.014 2.356 0.00 0.00 -0.205 F ATOM 74 C LIG 1 14.890 3.350 2.448 0.00 0.00 +0.039 A ATOM 75 C LIG 1 14.271 4.586 2.665 0.00 0.00 +0.003 A ATOM 76 C LIG 1 12.916 4.634 3.011 0.00 0.00 +0.000 A ATOM 77 C LIG 1 12.179 3.453 3.130 0.00 0.00 +0.008 A ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 55 65 BRANCH 53 78 ATOM 78 C LIG 1 10.333 -0.813 -1.550 0.00 0.00 +0.164 C BRANCH 78 79 ATOM 79 C LIG 1 9.820 -0.336 -2.945 0.00 0.00 -0.011 C ATOM 80 C LIG 1 9.470 -1.499 -3.896 0.00 0.00 +0.013 C ATOM 81 C LIG 1 8.564 0.541 -2.778 0.00 0.00 +0.013 C ATOM 82 C LIG 1 10.911 0.518 -3.628 0.00 0.00 +0.013 C ENDBRANCH 78 79 BRANCH 78 84 ATOM 83 C LIG 1 12.642 -1.342 -0.878 0.00 0.00 +0.230 C ATOM 84 N LIG 1 11.546 -1.615 -1.663 0.00 0.00 -0.302 N ATOM 85 H LIG 1 11.391 -2.579 -1.935 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 12.752 -0.271 -0.275 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 13.769 -2.410 -0.900 0.00 0.00 +0.137 C ATOM 88 C LIG 1 13.271 -3.850 -0.797 0.00 0.00 +0.034 C BRANCH 87 90 ATOM 89 C LIG 1 14.392 -2.388 1.484 0.00 0.00 +0.101 C ATOM 90 N LIG 1 14.802 -2.091 0.119 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 14.973 -1.079 0.059 0.00 0.00 +0.122 HD ENDBRANCH 87 90 ENDBRANCH 83 87 ENDBRANCH 78 84 ENDBRANCH 53 78 ENDBRANCH 49 60 ENDBRANCH 1 51 TORSDOF 18