REMARK Name = BDB042217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.153 -1.867 -0.372 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -1.101 -2.722 -0.035 0.00 0.00 +0.166 A ATOM 3 F LIG 1 -1.148 -4.012 -0.394 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.017 -2.257 0.669 0.00 0.00 +0.166 A ATOM 5 F LIG 1 0.981 -3.130 0.999 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.140 -0.911 1.025 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.917 -0.060 0.689 0.00 0.00 +0.166 A ATOM 8 F LIG 1 -0.867 1.235 1.032 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -2.039 -0.527 0.003 0.00 0.00 +0.166 A ATOM 10 F LIG 1 -3.022 0.338 -0.292 0.00 0.00 -0.202 F ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.300 -0.374 1.827 0.00 0.00 +0.125 C BRANCH 11 12 ATOM 12 N LIG 1 2.650 -0.757 1.391 0.00 0.00 -0.295 NA ATOM 13 C LIG 1 2.905 -0.465 -0.037 0.00 0.00 +0.103 C ATOM 14 C LIG 1 4.427 -0.354 -0.395 0.00 0.00 +0.068 C ATOM 15 C LIG 1 4.524 -0.193 -1.918 0.00 0.00 +0.025 C ATOM 16 N LIG 1 5.089 0.786 0.304 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 4.334 1.138 1.535 0.00 0.00 +0.100 C ATOM 18 C LIG 1 3.662 -0.071 2.229 0.00 0.00 +0.100 C BRANCH 16 19 ATOM 19 C LIG 1 6.505 0.532 0.671 0.00 0.00 +0.105 C BRANCH 19 20 ATOM 20 C LIG 1 7.577 0.409 -0.460 0.00 0.00 +0.085 C ATOM 21 N LIG 1 8.986 0.186 0.003 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 9.530 1.426 0.605 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.456 2.656 -0.339 0.00 0.00 +0.065 C ATOM 24 C LIG 1 10.484 2.558 -1.476 0.00 0.00 +0.025 C ATOM 25 N LIG 1 8.095 2.879 -0.856 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 8.112 3.595 -1.579 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.529 1.640 -1.414 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 9.131 -0.975 0.913 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 10.595 -1.170 1.336 0.00 0.00 +0.234 C ATOM 30 N LIG 1 11.474 -1.632 0.371 0.00 0.00 -0.268 N ATOM 31 C LIG 1 12.843 -1.522 0.407 0.00 0.00 +0.057 A ATOM 32 C LIG 1 13.412 -2.021 -0.697 0.00 0.00 +0.048 A ATOM 33 N LIG 1 14.760 -1.951 -0.908 0.00 0.00 -0.324 N ATOM 34 H LIG 1 15.175 -2.331 -1.749 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 15.615 -1.337 -0.018 0.00 0.00 +0.253 A ATOM 36 C LIG 1 14.985 -0.734 1.208 0.00 0.00 +0.023 A ATOM 37 O LIG 1 16.819 -1.282 -0.231 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 12.408 -2.610 -1.646 0.00 0.00 +0.023 C ATOM 39 C LIG 1 12.544 -4.143 -1.722 0.00 0.00 +0.019 C ATOM 40 C LIG 1 12.496 -1.992 -3.048 0.00 0.00 +0.019 C ATOM 41 C LIG 1 13.656 -0.872 1.396 0.00 0.00 +0.034 A ATOM 42 C LIG 1 11.083 -2.201 -0.940 0.00 0.00 +0.126 C ATOM 43 O LIG 1 10.940 -0.829 2.469 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 15.884 -0.013 2.175 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 15.926 1.484 1.932 0.00 0.00 -0.043 A ATOM 46 C LIG 1 16.775 2.013 0.945 0.00 0.00 +0.007 A ATOM 47 C LIG 1 16.797 3.391 0.702 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.986 4.236 1.449 0.00 0.00 +0.123 A ATOM 49 F LIG 1 15.997 5.557 1.210 0.00 0.00 -0.205 F ATOM 50 C LIG 1 15.145 3.733 2.436 0.00 0.00 +0.038 A ATOM 51 C LIG 1 15.105 2.354 2.671 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 1 52 ATOM 52 C LIG 1 -3.373 -2.347 -1.117 0.00 0.00 +0.125 C BRANCH 52 57 ATOM 53 N LIG 1 -6.743 -2.018 -0.028 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 -6.154 -2.785 1.095 0.00 0.00 +0.068 C ATOM 55 C LIG 1 -6.468 -2.235 2.484 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -4.622 -3.017 0.929 0.00 0.00 +0.103 C ATOM 57 N LIG 1 -4.163 -3.386 -0.432 0.00 0.00 -0.295 NA ATOM 58 C LIG 1 -5.322 -3.783 -1.260 0.00 0.00 +0.100 C ATOM 59 C LIG 1 -6.497 -2.760 -1.293 0.00 0.00 +0.100 C BRANCH 53 60 ATOM 60 C LIG 1 -6.354 -0.594 -0.103 0.00 0.00 +0.105 C BRANCH 60 66 ATOM 61 C LIG 1 -7.352 4.149 0.758 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -6.334 3.090 0.314 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -6.036 2.173 1.440 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -5.171 1.673 1.224 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -7.123 1.181 1.613 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -7.507 0.393 0.325 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -7.901 1.408 -0.704 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -6.797 2.348 -0.969 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -8.449 0.833 -1.946 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -9.859 0.237 -1.720 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.898 1.147 -1.507 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -12.242 0.866 -1.433 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -12.971 1.974 -1.262 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -14.335 1.934 -1.212 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -14.881 2.778 -1.121 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -15.057 0.767 -1.333 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -14.249 -0.496 -1.454 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -16.280 0.781 -1.358 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -12.140 3.219 -1.171 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -12.416 4.176 -2.333 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -12.321 3.942 0.167 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -12.900 -0.408 -1.525 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -10.716 2.604 -1.287 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -10.009 -0.987 -1.771 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -15.002 -1.791 -1.552 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -15.559 -2.268 -0.229 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -14.743 -2.954 0.687 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -15.261 -3.390 1.909 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -16.590 -3.127 2.221 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -17.086 -3.544 3.395 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -17.415 -2.443 1.335 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -16.897 -2.010 0.115 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 53 60 ENDBRANCH 52 57 ENDBRANCH 1 52 TORSDOF 16