REMARK Name = BDB013782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -1.105 1.120 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.760 -0.342 -0.009 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.510 0.237 -0.127 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.483 0.035 0.867 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.139 -0.705 2.008 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.125 -1.280 2.128 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.477 -1.212 0.676 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -3.406 -0.218 0.493 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.373 -1.815 1.254 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.421 -2.874 1.870 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.997 -1.959 0.711 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.034 -0.942 0.644 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.529 -0.496 1.948 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.361 -1.412 2.273 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.795 -1.792 0.898 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.850 -1.331 -0.124 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.817 -3.007 1.334 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.107 0.988 1.862 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.904 1.724 1.010 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.454 1.188 0.348 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.219 1.491 2.542 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.620 3.112 0.664 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.882 3.803 0.174 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -7.889 4.618 -0.977 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.084 5.228 -1.388 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.255 5.071 -0.647 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.244 4.310 0.518 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.646 4.830 -1.801 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -5.368 4.517 -1.029 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.066 3.689 0.930 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.481 3.150 -0.370 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -9.254 -1.697 -0.145 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.866 -3.059 -2.171 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.446 -2.919 -0.927 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.626 -3.764 -0.404 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -8.277 -2.143 -2.749 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.977 -4.476 -2.777 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -7.614 -5.144 -2.613 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -9.470 -5.594 -4.909 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -9.443 -4.342 -4.170 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -8.854 -3.656 -4.648 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -10.511 -1.314 0.699 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -10.326 0.088 1.317 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.798 -2.309 1.839 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -11.752 -1.253 -0.217 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.885 0.587 0.713 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.912 -0.230 0.052 0.00 0.00 -0.293 N ATOM 48 C LIG 1 5.281 0.095 0.139 0.00 0.00 +0.237 C ATOM 49 O LIG 1 6.125 -0.625 -0.406 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.776 1.290 1.048 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.254 1.426 0.987 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.817 1.765 -0.255 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.105 1.972 -1.247 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.798 2.017 2.197 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.138 3.362 2.453 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.896 3.688 1.856 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.327 4.947 2.096 0.00 0.00 +0.004 A ATOM 58 C LIG 1 5.963 5.853 2.948 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.169 5.515 3.565 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.757 4.278 3.316 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.183 2.706 0.928 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.363 1.683 -0.399 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 9.586 0.460 -1.166 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.216 0.446 -2.109 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 9.579 -0.769 -0.523 0.00 0.00 +0.230 C ATOM 66 O LIG 1 9.705 -0.889 0.695 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.458 -1.956 -1.494 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.069 -3.236 -0.771 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 10.687 -2.094 -2.320 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 10.554 -2.878 -2.955 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 11.890 -2.321 -1.528 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 10.024 2.937 -1.056 0.00 0.00 -0.011 C ATOM 73 C LIG 1 11.558 2.757 -1.044 0.00 0.00 +0.013 C ATOM 74 C LIG 1 9.600 3.183 -2.517 0.00 0.00 +0.013 C ATOM 75 C LIG 1 9.692 4.192 -0.222 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.496 -1.475 -0.660 0.00 0.00 +0.078 C ATOM 77 C LIG 1 4.239 -1.771 -1.972 0.00 0.00 +0.028 C BRANCH 76 78 ATOM 78 C LIG 1 3.402 -2.737 0.233 0.00 0.00 +0.060 C BRANCH 78 79 ATOM 79 C LIG 1 4.648 -3.227 0.923 0.00 0.00 -0.010 A ATOM 80 C LIG 1 5.122 -2.608 2.084 0.00 0.00 +0.127 A ATOM 81 F LIG 1 4.487 -1.537 2.585 0.00 0.00 -0.205 F ATOM 82 C LIG 1 6.240 -3.087 2.756 0.00 0.00 +0.038 A ATOM 83 C LIG 1 6.884 -4.231 2.287 0.00 0.00 +0.003 A ATOM 84 C LIG 1 6.420 -4.872 1.139 0.00 0.00 +0.000 A ATOM 85 C LIG 1 5.311 -4.368 0.455 0.00 0.00 +0.006 A ENDBRANCH 78 79 ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20