REMARK Name = BDB042302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 0.431 4.479 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.132 -0.243 3.914 0.00 0.00 +0.030 C BRANCH 2 3 ATOM 3 C LIG 1 2.318 0.723 3.913 0.00 0.00 +0.160 C BRANCH 3 4 ATOM 4 O LIG 1 2.164 1.773 2.958 0.00 0.00 -0.377 OA BRANCH 4 5 ATOM 5 C LIG 1 2.381 1.345 1.603 0.00 0.00 +0.192 C BRANCH 5 6 ATOM 6 C LIG 1 3.277 2.360 0.872 0.00 0.00 +0.158 C ATOM 7 O LIG 1 2.479 3.495 0.484 0.00 0.00 -0.372 OA ATOM 8 C LIG 1 3.074 4.275 -0.564 0.00 0.00 +0.175 C ATOM 9 C LIG 1 4.574 4.011 -0.774 0.00 0.00 +0.112 C ATOM 10 N LIG 1 4.834 2.597 -1.119 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 3.952 1.696 -0.348 0.00 0.00 +0.118 C BRANCH 10 12 ATOM 12 C LIG 1 6.271 2.290 -0.982 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 C LIG 1 6.731 0.928 -1.587 0.00 0.00 +0.085 C ATOM 14 N LIG 1 8.185 0.764 -1.296 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 8.905 0.173 -2.433 0.00 0.00 +0.103 C ATOM 16 C LIG 1 8.741 1.040 -3.712 0.00 0.00 +0.065 C ATOM 17 C LIG 1 9.285 0.304 -4.932 0.00 0.00 +0.025 C ATOM 18 N LIG 1 7.365 1.483 -3.999 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 7.308 2.486 -3.829 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 6.397 0.828 -3.109 0.00 0.00 +0.101 C BRANCH 14 21 ATOM 21 C LIG 1 8.415 0.035 -0.030 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 9.895 0.128 0.413 0.00 0.00 +0.234 C ATOM 23 N LIG 1 10.567 -1.076 0.603 0.00 0.00 -0.268 N ATOM 24 C LIG 1 11.904 -1.229 0.899 0.00 0.00 +0.057 A ATOM 25 C LIG 1 12.230 -2.516 1.062 0.00 0.00 +0.048 A ATOM 26 N LIG 1 13.506 -2.905 1.355 0.00 0.00 -0.324 N ATOM 27 H LIG 1 13.737 -3.882 1.496 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 14.541 -2.004 1.506 0.00 0.00 +0.253 A ATOM 29 C LIG 1 14.196 -0.556 1.287 0.00 0.00 +0.023 A ATOM 30 O LIG 1 15.671 -2.372 1.806 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 11.064 -3.445 0.898 0.00 0.00 +0.023 C ATOM 32 C LIG 1 10.746 -4.191 2.200 0.00 0.00 +0.019 C ATOM 33 C LIG 1 11.270 -4.432 -0.259 0.00 0.00 +0.019 C ATOM 34 C LIG 1 12.918 -0.218 1.022 0.00 0.00 +0.034 A ATOM 35 C LIG 1 9.945 -2.421 0.551 0.00 0.00 +0.126 C ATOM 36 O LIG 1 10.414 1.232 0.585 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 15.309 0.444 1.399 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 16.102 0.580 0.115 0.00 0.00 -0.043 A ATOM 39 C LIG 1 17.300 -0.132 -0.062 0.00 0.00 +0.007 A ATOM 40 C LIG 1 18.014 -0.028 -1.258 0.00 0.00 +0.038 A ATOM 41 C LIG 1 17.529 0.776 -2.280 0.00 0.00 +0.123 A ATOM 42 F LIG 1 18.214 0.869 -3.428 0.00 0.00 -0.205 F ATOM 43 C LIG 1 16.345 1.491 -2.124 0.00 0.00 +0.038 A ATOM 44 C LIG 1 15.630 1.396 -0.928 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -1.350 -0.475 4.425 0.00 0.00 +0.160 C BRANCH 45 46 ATOM 46 O LIG 1 -1.769 -0.849 3.111 0.00 0.00 -0.377 OA BRANCH 46 47 ATOM 47 C LIG 1 -2.045 0.271 2.275 0.00 0.00 +0.192 C BRANCH 47 50 ATOM 48 N LIG 1 -5.360 -0.419 0.489 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 -4.344 -0.577 1.552 0.00 0.00 +0.118 C ATOM 50 C LIG 1 -2.940 -0.105 1.081 0.00 0.00 +0.158 C ATOM 51 O LIG 1 -2.983 1.020 0.179 0.00 0.00 -0.372 OA ATOM 52 C LIG 1 -4.150 1.809 0.365 0.00 0.00 +0.175 C ATOM 53 C LIG 1 -5.418 0.996 0.058 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 -6.675 -0.932 0.915 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 -9.173 -4.879 -0.764 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -8.454 -3.563 -0.480 0.00 0.00 +0.065 C ATOM 57 N LIG 1 -8.235 -2.839 -1.735 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 -7.728 -3.421 -2.400 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 -7.460 -1.608 -1.471 0.00 0.00 +0.101 C ATOM 60 C LIG 1 -7.825 -0.831 -0.152 0.00 0.00 +0.085 C ATOM 61 N LIG 1 -9.161 -1.254 0.345 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 -9.241 -2.710 0.560 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 -9.705 -0.501 1.480 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -9.680 1.011 1.263 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -10.537 1.637 0.379 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -11.529 1.204 -0.471 0.00 0.00 +0.057 A ATOM 67 C LIG 1 -12.078 2.234 -1.130 0.00 0.00 +0.048 A ATOM 68 N LIG 1 -13.086 2.071 -2.036 0.00 0.00 -0.324 N ATOM 69 H LIG 1 -13.453 2.856 -2.558 0.00 0.00 +0.169 HD ATOM 70 C LIG 1 -13.614 0.842 -2.347 0.00 0.00 +0.253 A ATOM 71 C LIG 1 -13.069 -0.322 -1.571 0.00 0.00 +0.023 A ATOM 72 O LIG 1 -14.460 0.716 -3.229 0.00 0.00 -0.268 OA ATOM 73 C LIG 1 -11.482 3.559 -0.768 0.00 0.00 +0.023 C ATOM 74 C LIG 1 -12.509 4.464 -0.080 0.00 0.00 +0.019 C ATOM 75 C LIG 1 -10.859 4.267 -1.979 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -12.043 -0.117 -0.715 0.00 0.00 +0.034 A ATOM 77 C LIG 1 -10.399 3.102 0.232 0.00 0.00 +0.126 C ATOM 78 O LIG 1 -8.868 1.684 1.920 0.00 0.00 -0.274 OA BRANCH 71 79 ATOM 79 C LIG 1 -13.656 -1.677 -1.859 0.00 0.00 +0.075 C BRANCH 79 80 ATOM 80 C LIG 1 -14.959 -1.916 -1.122 0.00 0.00 -0.043 A ATOM 81 C LIG 1 -16.187 -1.698 -1.766 0.00 0.00 +0.007 A ATOM 82 C LIG 1 -17.389 -1.884 -1.080 0.00 0.00 +0.038 A ATOM 83 C LIG 1 -17.360 -2.292 0.251 0.00 0.00 +0.123 A ATOM 84 F LIG 1 -18.516 -2.471 0.905 0.00 0.00 -0.205 F ATOM 85 C LIG 1 -16.156 -2.513 0.911 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -14.953 -2.320 0.225 0.00 0.00 +0.007 A ENDBRANCH 79 80 ENDBRANCH 71 79 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21