REMARK Name = BDB042349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 0.181 -1.721 0.00 0.00 +0.105 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.999 -0.379 -0.760 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -1.226 0.098 -1.801 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -1.664 0.097 -2.719 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.552 -0.639 0.353 0.00 0.00 -0.273 OA BRANCH 2 8 ATOM 6 N LIG 1 -5.650 -1.589 -0.431 0.00 0.00 -0.296 NA ATOM 7 C LIG 1 -4.235 -1.316 -0.058 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -3.485 -0.509 -1.135 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -3.568 -1.151 -2.424 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 -4.932 -1.383 -2.789 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -5.644 -2.258 -1.747 0.00 0.00 +0.112 C BRANCH 6 12 ATOM 12 C LIG 1 -6.285 -2.405 0.628 0.00 0.00 +0.104 C BRANCH 12 18 ATOM 13 C LIG 1 -9.498 -1.297 4.192 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -8.665 -1.819 3.019 0.00 0.00 +0.065 C ATOM 15 N LIG 1 -9.054 -3.198 2.706 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 -8.980 -3.794 3.525 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -8.239 -3.736 1.606 0.00 0.00 +0.101 C ATOM 18 C LIG 1 -7.813 -2.719 0.484 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -8.735 -1.568 0.491 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -8.789 -0.872 1.786 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 21 C LIG 1 -8.623 -0.649 -0.644 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 -9.890 0.215 -0.810 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -11.076 -0.449 -1.116 0.00 0.00 -0.268 N ATOM 24 C LIG 1 -12.301 0.119 -1.388 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -13.233 -0.806 -1.649 0.00 0.00 +0.048 A ATOM 26 N LIG 1 -14.511 -0.459 -1.990 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -15.205 -1.162 -2.215 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -14.925 0.851 -2.106 0.00 0.00 +0.253 A ATOM 29 C LIG 1 -13.903 1.901 -1.764 0.00 0.00 +0.023 A ATOM 30 O LIG 1 -16.058 1.132 -2.482 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 -12.703 -2.206 -1.573 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -13.433 -3.040 -0.514 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -12.752 -2.898 -2.937 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -12.648 1.512 -1.442 0.00 0.00 +0.034 A ATOM 35 C LIG 1 -11.234 -1.924 -1.147 0.00 0.00 +0.126 C ATOM 36 O LIG 1 -9.791 1.441 -0.706 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 -14.330 3.338 -1.869 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 -15.042 3.854 -0.638 0.00 0.00 -0.043 A ATOM 39 C LIG 1 -14.310 4.419 0.424 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -14.973 4.891 1.559 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -16.358 4.790 1.640 0.00 0.00 +0.123 A ATOM 42 F LIG 1 -16.986 5.237 2.736 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -17.094 4.220 0.611 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -16.437 3.750 -0.528 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 12 18 ENDBRANCH 6 12 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 0.876 -0.995 -2.446 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 2.315 -1.244 -1.994 0.00 0.00 +0.097 C BRANCH 46 47 ATOM 47 C LIG 1 3.249 -0.068 -2.231 0.00 0.00 +0.216 C ATOM 48 N LIG 1 4.519 -0.158 -1.669 0.00 0.00 -0.299 N ATOM 49 C LIG 1 5.288 1.086 -1.597 0.00 0.00 +0.126 C ATOM 50 C LIG 1 6.801 0.859 -1.379 0.00 0.00 +0.071 C ATOM 51 C LIG 1 7.552 2.194 -1.384 0.00 0.00 +0.026 C ATOM 52 N LIG 1 7.124 -0.020 -0.214 0.00 0.00 -0.295 NA ATOM 53 C LIG 1 6.430 -1.310 -0.494 0.00 0.00 +0.103 C ATOM 54 C LIG 1 4.906 -1.216 -0.734 0.00 0.00 +0.123 C ATOM 55 O LIG 1 2.895 0.908 -2.893 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 6.721 0.545 1.095 0.00 0.00 +0.105 C BRANCH 56 57 ATOM 57 C LIG 1 7.558 0.187 2.379 0.00 0.00 +0.085 C ATOM 58 N LIG 1 8.928 0.736 2.517 0.00 0.00 -0.287 NA ATOM 59 C LIG 1 9.383 0.549 3.920 0.00 0.00 +0.103 C ATOM 60 C LIG 1 8.911 -0.751 4.647 0.00 0.00 +0.065 C ATOM 61 C LIG 1 7.850 -0.461 5.716 0.00 0.00 +0.025 C ATOM 62 N LIG 1 8.450 -1.813 3.754 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 7.991 -2.565 4.265 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.611 -1.343 2.644 0.00 0.00 +0.101 C BRANCH 58 65 ATOM 65 C LIG 1 9.053 2.141 2.085 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 10.367 2.807 2.485 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.583 2.425 1.950 0.00 0.00 -0.268 N ATOM 68 C LIG 1 11.975 1.469 1.042 0.00 0.00 +0.057 A ATOM 69 C LIG 1 13.311 1.415 0.962 0.00 0.00 +0.048 A ATOM 70 N LIG 1 13.959 0.505 0.173 0.00 0.00 -0.324 N ATOM 71 H LIG 1 14.968 0.441 0.173 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 13.294 -0.444 -0.569 0.00 0.00 +0.253 A ATOM 73 C LIG 1 11.794 -0.346 -0.566 0.00 0.00 +0.023 A ATOM 74 O LIG 1 13.904 -1.316 -1.180 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 14.005 2.398 1.858 0.00 0.00 +0.023 C ATOM 76 C LIG 1 14.849 1.697 2.924 0.00 0.00 +0.019 C ATOM 77 C LIG 1 14.854 3.398 1.062 0.00 0.00 +0.019 C ATOM 78 C LIG 1 11.197 0.565 0.234 0.00 0.00 +0.034 A ATOM 79 C LIG 1 12.784 3.093 2.492 0.00 0.00 +0.126 C ATOM 80 O LIG 1 10.320 3.713 3.331 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 11.047 -1.333 -1.422 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 11.090 -1.004 -2.901 0.00 0.00 -0.043 A ATOM 83 C LIG 1 10.211 -0.059 -3.449 0.00 0.00 +0.007 A ATOM 84 C LIG 1 10.262 0.266 -4.805 0.00 0.00 +0.038 A ATOM 85 C LIG 1 11.206 -0.349 -5.616 0.00 0.00 +0.123 A ATOM 86 F LIG 1 11.280 -0.026 -6.915 0.00 0.00 -0.205 F ATOM 87 C LIG 1 12.096 -1.278 -5.093 0.00 0.00 +0.038 A ATOM 88 C LIG 1 12.039 -1.607 -3.740 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 57 ENDBRANCH 52 56 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17