REMARK Name = BDB042327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.628 0.029 0.175 0.00 0.00 -0.377 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.676 -0.786 -0.998 0.00 0.00 +0.178 C BRANCH 2 3 ATOM 3 C LIG 1 -2.108 -1.275 -1.238 0.00 0.00 +0.132 C BRANCH 3 4 ATOM 4 N LIG 1 -3.000 -0.208 -1.642 0.00 0.00 -0.311 N ATOM 5 H LIG 1 -2.915 0.212 -2.564 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -4.080 0.210 -0.892 0.00 0.00 +0.243 C ATOM 7 O LIG 1 -4.355 -0.236 0.219 0.00 0.00 -0.273 OA BRANCH 6 8 ATOM 8 C LIG 1 -4.893 1.332 -1.572 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -4.489 1.492 -2.950 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 -5.593 1.785 -3.803 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -6.666 0.684 -3.749 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -6.944 0.172 -2.392 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -6.412 1.079 -1.369 0.00 0.00 +0.125 C BRANCH 12 14 ATOM 14 C LIG 1 -8.352 -0.237 -2.244 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -8.663 -1.250 -1.094 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -9.828 -2.133 -1.395 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -9.930 -3.118 -0.292 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -10.013 -2.510 1.143 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -9.098 -3.260 2.115 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -9.783 -1.057 1.223 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -9.572 -0.779 2.181 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -8.720 -0.591 0.319 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -11.106 -1.407 -1.595 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -12.172 -2.313 -2.241 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -13.514 -2.057 -1.987 0.00 0.00 -0.268 N ATOM 26 C LIG 1 -14.185 -1.004 -1.415 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -15.482 -1.294 -1.246 0.00 0.00 +0.048 A ATOM 28 N LIG 1 -16.349 -0.419 -0.653 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -17.321 -0.664 -0.512 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -15.957 0.813 -0.179 0.00 0.00 +0.253 A ATOM 31 C LIG 1 -14.515 1.171 -0.397 0.00 0.00 +0.023 A ATOM 32 O LIG 1 -16.750 1.575 0.361 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -15.848 -2.664 -1.742 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -16.959 -2.633 -2.796 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -16.234 -3.594 -0.585 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -13.706 0.295 -1.033 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -14.498 -3.090 -2.373 0.00 0.00 +0.126 C ATOM 38 O LIG 1 -11.856 -3.275 -2.953 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 -14.064 2.530 0.058 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -13.557 2.526 1.484 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -12.237 2.136 1.768 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -11.779 2.100 3.088 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -12.636 2.458 4.122 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -12.194 2.430 5.386 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -13.947 2.842 3.863 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -14.411 2.872 2.546 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 0.715 0.305 0.578 0.00 0.00 +0.178 C BRANCH 47 48 ATOM 48 C LIG 1 0.677 1.205 1.815 0.00 0.00 +0.132 C BRANCH 48 50 ATOM 49 C LIG 1 3.083 1.748 2.153 0.00 0.00 +0.243 C ATOM 50 N LIG 1 1.903 1.177 2.585 0.00 0.00 -0.311 N ATOM 51 H LIG 1 1.989 0.531 3.364 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 3.174 2.404 1.119 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 6.087 0.346 1.915 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 5.622 1.625 2.491 0.00 0.00 +0.125 C ATOM 55 C LIG 1 4.232 1.552 3.163 0.00 0.00 +0.217 C ATOM 56 O LIG 1 4.000 0.372 3.959 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 5.184 -0.397 4.165 0.00 0.00 +0.176 C ATOM 58 C LIG 1 5.840 -0.785 2.832 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 7.495 0.444 1.485 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 9.025 -3.747 -0.642 0.00 0.00 +0.025 C ATOM 61 C LIG 1 8.830 -2.471 -1.468 0.00 0.00 +0.065 C ATOM 62 N LIG 1 7.408 -2.072 -1.491 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 6.840 -2.827 -1.109 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.157 -0.846 -0.709 0.00 0.00 +0.101 C ATOM 65 C LIG 1 8.012 -0.728 0.588 0.00 0.00 +0.085 C ATOM 66 N LIG 1 9.483 -0.753 0.316 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 9.786 -1.340 -1.013 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 10.207 0.525 0.481 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 11.743 0.333 0.544 0.00 0.00 +0.234 C ATOM 70 N LIG 1 12.501 1.456 0.216 0.00 0.00 -0.268 N ATOM 71 C LIG 1 13.867 1.589 0.338 0.00 0.00 +0.057 A ATOM 72 C LIG 1 14.278 2.808 -0.025 0.00 0.00 +0.048 A ATOM 73 N LIG 1 15.590 3.180 0.057 0.00 0.00 -0.324 N ATOM 74 H LIG 1 15.887 4.113 -0.201 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 16.574 2.343 0.537 0.00 0.00 +0.253 A ATOM 76 C LIG 1 16.133 0.952 0.911 0.00 0.00 +0.023 A ATOM 77 O LIG 1 17.730 2.730 0.664 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 13.159 3.697 -0.480 0.00 0.00 +0.023 C ATOM 79 C LIG 1 13.328 4.104 -1.947 0.00 0.00 +0.019 C ATOM 80 C LIG 1 13.008 4.937 0.404 0.00 0.00 +0.019 C ATOM 81 C LIG 1 14.825 0.629 0.817 0.00 0.00 +0.034 A ATOM 82 C LIG 1 11.955 2.731 -0.304 0.00 0.00 +0.126 C ATOM 83 O LIG 1 12.238 -0.729 0.929 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 17.185 0.011 1.426 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 18.006 -0.629 0.329 0.00 0.00 -0.043 A ATOM 86 C LIG 1 17.520 -1.748 -0.367 0.00 0.00 +0.007 A ATOM 87 C LIG 1 18.273 -2.328 -1.389 0.00 0.00 +0.038 A ATOM 88 C LIG 1 19.512 -1.789 -1.716 0.00 0.00 +0.123 A ATOM 89 F LIG 1 20.232 -2.345 -2.700 0.00 0.00 -0.205 F ATOM 90 C LIG 1 20.009 -0.678 -1.046 0.00 0.00 +0.038 A ATOM 91 C LIG 1 19.257 -0.098 -0.024 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20