REMARK Name = BDB044252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.213 -0.226 -0.652 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.465 -0.567 0.173 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.147 0.523 0.668 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.763 1.450 0.538 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.830 -1.729 0.367 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.136 0.364 1.738 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -5.295 1.320 1.419 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -6.016 0.962 0.293 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.962 -0.016 0.031 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.537 2.332 2.072 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.262 1.646 -0.033 0.00 0.00 +0.161 C BRANCH 11 12 ATOM 12 C LIG 1 -8.421 0.940 0.707 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -9.495 1.752 0.987 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -9.466 2.720 0.689 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.385 -0.254 1.005 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -10.773 1.290 1.545 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 -10.652 0.799 2.997 0.00 0.00 +0.231 C ATOM 18 O LIG 1 -11.172 1.390 3.939 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -9.964 -0.362 3.197 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -9.280 -0.650 2.494 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -9.761 -0.608 4.155 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -11.518 0.262 0.676 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 -12.000 0.852 -0.619 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -13.121 1.718 -0.804 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -13.190 2.044 -2.165 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -14.185 2.904 -2.666 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -15.124 3.429 -1.774 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -15.076 3.112 -0.421 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -12.149 1.382 -2.804 0.00 0.00 -0.289 N ATOM 30 C LIG 1 -11.854 1.444 -4.172 0.00 0.00 +0.348 C ATOM 31 O LIG 1 -10.889 0.827 -4.612 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 -14.081 2.263 0.076 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -11.441 0.658 -1.864 0.00 0.00 +0.098 A ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 34 ATOM 34 C LIG 1 -7.536 1.709 -1.552 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -7.519 0.340 -2.237 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -6.533 2.633 -2.250 0.00 0.00 +0.009 C ENDBRANCH 11 34 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 37 ATOM 37 C LIG 1 -3.534 0.673 3.122 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -2.408 -0.259 3.513 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -1.076 0.181 3.507 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -0.038 -0.697 3.827 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.321 -2.021 4.162 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.642 -2.467 4.181 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.681 -1.591 3.857 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 44 C LIG 1 1.032 -1.283 -0.716 0.00 0.00 +0.234 C ATOM 45 N LIG 1 -0.327 -1.380 -0.581 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -0.789 -2.275 -0.442 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 1.578 -0.224 -1.031 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 1.825 -2.597 -0.505 0.00 0.00 +0.165 C BRANCH 48 50 ATOM 49 C LIG 1 4.133 -1.753 0.055 0.00 0.00 +0.234 C ATOM 50 N LIG 1 3.236 -2.310 -0.834 0.00 0.00 -0.302 N ATOM 51 H LIG 1 3.361 -2.000 -1.792 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 4.002 -1.805 1.280 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 5.350 -1.056 -0.597 0.00 0.00 +0.163 C BRANCH 53 55 ATOM 54 C LIG 1 6.944 0.677 0.200 0.00 0.00 +0.234 C ATOM 55 N LIG 1 6.076 -0.357 0.461 0.00 0.00 -0.302 N ATOM 56 H LIG 1 6.016 -0.758 1.389 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 7.107 1.134 -0.928 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 9.969 1.368 0.774 0.00 0.00 +0.237 C ATOM 59 N LIG 1 8.807 2.028 1.133 0.00 0.00 -0.288 N ATOM 60 C LIG 1 7.609 1.258 1.462 0.00 0.00 +0.162 C ATOM 61 C LIG 1 6.658 2.265 2.119 0.00 0.00 +0.033 C ATOM 62 C LIG 1 7.572 3.401 2.563 0.00 0.00 +0.021 C ATOM 63 C LIG 1 8.637 3.428 1.478 0.00 0.00 +0.109 C ATOM 64 O LIG 1 10.024 0.135 0.833 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 11.193 2.223 0.356 0.00 0.00 +0.165 C BRANCH 65 68 ATOM 66 C LIG 1 13.905 -0.366 -0.360 0.00 0.00 +0.109 C ATOM 67 C LIG 1 12.723 0.518 -0.671 0.00 0.00 +0.211 C ATOM 68 N LIG 1 12.406 1.389 0.346 0.00 0.00 -0.304 N ATOM 69 H LIG 1 12.765 1.137 1.257 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 12.128 0.442 -1.739 0.00 0.00 -0.276 OA ENDBRANCH 65 68 BRANCH 65 71 ATOM 71 C LIG 1 10.939 3.047 -0.924 0.00 0.00 +0.086 C BRANCH 71 72 ATOM 72 C LIG 1 11.945 4.141 -1.106 0.00 0.00 +0.038 A ATOM 73 N LIG 1 11.666 5.475 -0.930 0.00 0.00 -0.348 N ATOM 74 H LIG 1 10.774 5.880 -0.683 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 12.815 6.176 -1.155 0.00 0.00 +0.196 A ATOM 76 N LIG 1 13.805 5.380 -1.484 0.00 0.00 -0.244 NA ATOM 77 C LIG 1 13.271 4.117 -1.479 0.00 0.00 +0.133 A ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 53 55 BRANCH 53 78 ATOM 78 C LIG 1 6.237 -2.017 -1.408 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 6.802 -3.177 -0.621 0.00 0.00 -0.045 A ATOM 80 C LIG 1 7.955 -3.008 0.159 0.00 0.00 +0.004 A ATOM 81 C LIG 1 8.483 -4.074 0.886 0.00 0.00 +0.000 A ATOM 82 C LIG 1 7.871 -5.325 0.832 0.00 0.00 +0.000 A ATOM 83 C LIG 1 6.732 -5.507 0.050 0.00 0.00 +0.000 A ATOM 84 C LIG 1 6.194 -4.438 -0.670 0.00 0.00 +0.004 A ENDBRANCH 78 79 ENDBRANCH 53 78 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 85 ATOM 85 C LIG 1 1.516 -3.205 0.874 0.00 0.00 +0.086 C BRANCH 85 86 ATOM 86 C LIG 1 2.172 -4.518 1.123 0.00 0.00 +0.038 A ATOM 87 N LIG 1 3.432 -4.624 1.661 0.00 0.00 -0.348 N ATOM 88 H LIG 1 4.048 -3.848 1.887 0.00 0.00 +0.166 HD ATOM 89 C LIG 1 3.696 -5.952 1.824 0.00 0.00 +0.196 A ATOM 90 N LIG 1 2.700 -6.699 1.398 0.00 0.00 -0.244 NA ATOM 91 C LIG 1 1.740 -5.818 0.974 0.00 0.00 +0.133 A ENDBRANCH 85 86 ENDBRANCH 48 85 ENDBRANCH 44 48 ENDBRANCH 1 45 BRANCH 1 92 ATOM 92 C LIG 1 -1.553 0.216 -2.082 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 C LIG 1 -2.067 -0.888 -2.978 0.00 0.00 -0.045 A ATOM 94 C LIG 1 -1.187 -1.580 -3.822 0.00 0.00 +0.004 A ATOM 95 C LIG 1 -1.648 -2.625 -4.623 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -2.995 -2.985 -4.594 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -3.879 -2.297 -3.766 0.00 0.00 +0.000 A ATOM 98 C LIG 1 -3.419 -1.253 -2.963 0.00 0.00 +0.004 A ENDBRANCH 92 93 ENDBRANCH 1 92 TORSDOF 28