REMARK Name = BDB042337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.003 -2.765 0.555 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.016 -2.032 -0.114 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.972 -2.687 -0.856 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -0.945 -4.079 -0.956 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.042 -4.816 -0.303 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.010 -4.158 0.453 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.011 -2.248 1.329 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 2.059 -0.828 1.502 0.00 0.00 +0.261 C BRANCH 8 11 ATOM 9 N LIG 1 5.080 0.626 -0.438 0.00 0.00 -0.296 NA ATOM 10 C LIG 1 4.320 -0.096 0.604 0.00 0.00 +0.119 C ATOM 11 C LIG 1 2.797 -0.159 0.333 0.00 0.00 +0.170 C ATOM 12 O LIG 1 2.262 1.164 0.145 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 2.913 1.807 -0.959 0.00 0.00 +0.175 C ATOM 14 C LIG 1 4.425 1.915 -0.721 0.00 0.00 +0.112 C BRANCH 9 15 ATOM 15 C LIG 1 5.328 -0.188 -1.641 0.00 0.00 +0.104 C BRANCH 15 17 ATOM 16 N LIG 1 7.817 -0.280 -1.255 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 6.598 -1.099 -1.496 0.00 0.00 +0.085 C ATOM 18 C LIG 1 6.724 -2.072 -2.716 0.00 0.00 +0.101 C ATOM 19 N LIG 1 7.838 -1.802 -3.644 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 7.651 -2.255 -4.538 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 7.990 -0.353 -3.828 0.00 0.00 +0.065 C ATOM 22 C LIG 1 9.093 -0.077 -4.848 0.00 0.00 +0.025 C ATOM 23 C LIG 1 8.273 0.392 -2.491 0.00 0.00 +0.103 C BRANCH 16 24 ATOM 24 C LIG 1 8.884 -1.088 -0.621 0.00 0.00 +0.181 C BRANCH 24 33 ATOM 25 C LIG 1 13.721 2.351 0.004 0.00 0.00 -0.023 A ATOM 26 C LIG 1 12.493 1.678 0.061 0.00 0.00 +0.030 A ATOM 27 C LIG 1 12.396 0.436 -0.537 0.00 0.00 +0.058 A ATOM 28 N LIG 1 11.286 -0.415 -0.668 0.00 0.00 -0.268 N ATOM 29 C LIG 1 11.683 -1.552 -1.521 0.00 0.00 +0.126 C ATOM 30 C LIG 1 13.208 -1.445 -1.778 0.00 0.00 +0.025 C ATOM 31 C LIG 1 13.976 -2.550 -1.047 0.00 0.00 +0.019 C ATOM 32 C LIG 1 13.523 -1.467 -3.275 0.00 0.00 +0.019 C ATOM 33 C LIG 1 10.033 -0.185 -0.121 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.812 0.699 0.712 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 13.513 -0.094 -1.168 0.00 0.00 +0.070 A ATOM 36 N LIG 1 14.720 0.502 -1.234 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 14.792 1.715 -0.634 0.00 0.00 +0.115 A BRANCH 25 38 ATOM 38 C LIG 1 13.877 3.731 0.588 0.00 0.00 +0.071 C BRANCH 38 43 ATOM 39 C LIG 1 16.958 4.015 5.526 0.00 0.00 +0.044 C ATOM 40 C LIG 1 16.181 3.904 4.247 0.00 0.00 -0.050 A ATOM 41 C LIG 1 16.710 4.402 3.052 0.00 0.00 +0.003 A ATOM 42 C LIG 1 15.970 4.338 1.868 0.00 0.00 +0.004 A ATOM 43 C LIG 1 14.685 3.781 1.861 0.00 0.00 -0.043 A ATOM 44 C LIG 1 14.156 3.287 3.061 0.00 0.00 +0.004 A ATOM 45 C LIG 1 14.895 3.353 4.244 0.00 0.00 +0.003 A ENDBRANCH 38 43 ENDBRANCH 25 38 ENDBRANCH 24 33 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 46 ATOM 46 O LIG 1 -2.007 -2.088 -1.525 0.00 0.00 -0.489 OA BRANCH 46 47 ATOM 47 C LIG 1 -2.251 -0.698 -1.306 0.00 0.00 +0.261 C BRANCH 47 48 ATOM 48 C LIG 1 -2.923 -0.409 0.045 0.00 0.00 +0.170 C ATOM 49 O LIG 1 -3.050 1.020 0.186 0.00 0.00 -0.371 OA ATOM 50 C LIG 1 -4.060 1.407 1.128 0.00 0.00 +0.175 C ATOM 51 C LIG 1 -4.404 0.311 2.148 0.00 0.00 +0.112 C ATOM 52 N LIG 1 -4.880 -0.942 1.520 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.296 -1.106 0.166 0.00 0.00 +0.119 C BRANCH 52 54 ATOM 54 C LIG 1 -6.352 -1.018 1.520 0.00 0.00 +0.104 C BRANCH 54 55 ATOM 55 C LIG 1 -6.982 -2.326 0.949 0.00 0.00 +0.085 C ATOM 56 N LIG 1 -8.468 -2.211 1.015 0.00 0.00 -0.287 NA ATOM 57 C LIG 1 -9.110 -3.503 1.330 0.00 0.00 +0.103 C ATOM 58 C LIG 1 -8.387 -4.788 0.840 0.00 0.00 +0.065 C ATOM 59 C LIG 1 -8.592 -5.024 -0.660 0.00 0.00 +0.025 C ATOM 60 N LIG 1 -6.948 -4.843 1.165 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -6.417 -5.066 0.325 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.452 -3.570 1.716 0.00 0.00 +0.101 C BRANCH 56 63 ATOM 63 C LIG 1 -9.021 -1.556 -0.187 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -10.511 -1.204 -0.039 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -10.839 -0.229 0.889 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -12.130 0.274 1.124 0.00 0.00 +0.058 A ATOM 67 C LIG 1 -12.117 1.247 2.114 0.00 0.00 +0.070 A ATOM 68 N LIG 1 -13.197 1.925 2.548 0.00 0.00 -0.257 NA ATOM 69 C LIG 1 -14.361 1.600 1.936 0.00 0.00 +0.115 A ATOM 70 C LIG 1 -14.487 0.631 0.933 0.00 0.00 -0.023 A ATOM 71 C LIG 1 -10.720 1.474 2.646 0.00 0.00 +0.025 C ATOM 72 C LIG 1 -10.649 1.185 4.148 0.00 0.00 +0.019 C ATOM 73 C LIG 1 -10.248 2.900 2.349 0.00 0.00 +0.019 C ATOM 74 C LIG 1 -13.331 -0.047 0.521 0.00 0.00 +0.030 A ATOM 75 C LIG 1 -9.915 0.431 1.830 0.00 0.00 +0.126 C ATOM 76 O LIG 1 -11.332 -1.775 -0.763 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 -15.824 0.341 0.302 0.00 0.00 +0.071 C BRANCH 77 78 ATOM 78 C LIG 1 -16.373 1.483 -0.522 0.00 0.00 -0.043 A ATOM 79 C LIG 1 -15.708 1.910 -1.680 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -16.215 2.965 -2.442 0.00 0.00 +0.003 A ATOM 81 C LIG 1 -17.392 3.616 -2.059 0.00 0.00 -0.050 A ATOM 82 C LIG 1 -17.943 4.730 -2.898 0.00 0.00 +0.044 C ATOM 83 C LIG 1 -18.069 3.179 -0.915 0.00 0.00 +0.003 A ATOM 84 C LIG 1 -17.562 2.124 -0.151 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 3 46 TORSDOF 18