REMARK Name = BDB055074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -0.469 0.658 0.00 0.00 +0.112 C ATOM 2 N LIG 1 -1.240 -0.671 2.007 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.003 -1.556 2.440 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.937 0.089 2.891 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.017 -0.398 4.029 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -2.501 1.520 2.596 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.987 2.134 3.924 0.00 0.00 +0.038 C ATOM 8 N LIG 1 -3.545 1.720 1.551 0.00 0.00 -0.289 N ATOM 9 C LIG 1 -4.648 0.856 1.590 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -4.591 -0.217 2.199 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -3.571 3.053 0.901 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -2.796 3.122 -0.419 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -3.487 2.389 -1.569 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -2.516 2.072 -2.710 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.047 1.005 -3.671 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -3.279 -0.395 -3.082 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.017 -1.192 -2.746 0.00 0.00 +0.160 C ATOM 18 O LIG 1 -1.185 -0.645 -1.731 0.00 0.00 -0.378 OA ATOM 19 C LIG 1 -1.766 -0.591 -0.430 0.00 0.00 +0.183 C ENDROOT BRANCH 1 20 ATOM 20 C LIG 1 0.269 0.755 0.603 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 N LIG 1 1.015 1.034 -0.629 0.00 0.00 -0.304 NA ATOM 22 H LIG 1 1.531 1.910 -0.496 0.00 0.00 +0.123 HD BRANCH 21 23 ATOM 23 C LIG 1 2.018 -0.002 -0.981 0.00 0.00 +0.143 C BRANCH 23 26 ATOM 24 N LIG 1 3.846 -1.092 0.283 0.00 0.00 -0.302 N ATOM 25 H LIG 1 3.787 -1.809 -0.429 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.220 0.105 -0.006 0.00 0.00 +0.231 C ATOM 27 O LIG 1 3.565 1.174 0.502 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.070 -1.097 1.086 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 6.265 -0.873 0.132 0.00 0.00 +0.234 C ATOM 30 N LIG 1 7.258 -0.062 0.631 0.00 0.00 -0.301 N ATOM 31 H LIG 1 7.229 0.201 1.612 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 6.325 -1.395 -0.980 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 8.529 0.146 -0.075 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 9.617 -0.494 0.784 0.00 0.00 +0.328 C ATOM 35 O LIG 1 9.633 -0.441 2.011 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 10.570 -1.085 0.013 0.00 0.00 -0.467 OA ATOM 37 C LIG 1 11.636 -1.686 0.747 0.00 0.00 +0.280 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 8.807 1.646 -0.239 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 C LIG 1 9.985 1.931 -1.105 0.00 0.00 +0.038 A ATOM 40 N LIG 1 11.212 2.311 -0.619 0.00 0.00 -0.348 N ATOM 41 H LIG 1 11.466 2.454 0.350 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 12.050 2.465 -1.687 0.00 0.00 +0.196 A ATOM 43 N LIG 1 11.436 2.217 -2.820 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 10.151 1.891 -2.474 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 45 ATOM 45 C LIG 1 5.196 -2.401 1.917 0.00 0.00 +0.015 C ATOM 46 C LIG 1 5.431 -3.647 1.051 0.00 0.00 +0.010 C BRANCH 45 48 ATOM 47 C LIG 1 6.285 -3.387 4.019 0.00 0.00 +0.004 C ATOM 48 C LIG 1 6.286 -2.255 3.001 0.00 0.00 +0.002 C ENDBRANCH 45 48 ENDBRANCH 28 45 ENDBRANCH 24 28 ENDBRANCH 23 26 BRANCH 23 49 ATOM 49 C LIG 1 2.432 0.172 -2.466 0.00 0.00 +0.009 C ATOM 50 C LIG 1 3.177 1.480 -2.761 0.00 0.00 +0.009 C ATOM 51 C LIG 1 3.252 -1.016 -2.981 0.00 0.00 +0.009 C ENDBRANCH 23 49 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 9 52 ATOM 52 C LIG 1 -5.970 1.261 0.892 0.00 0.00 +0.167 C BRANCH 52 53 ATOM 53 N LIG 1 -6.674 0.056 0.474 0.00 0.00 -0.269 N ATOM 54 H LIG 1 -6.810 -0.676 1.161 0.00 0.00 +0.153 HD ATOM 55 C LIG 1 -6.944 -0.258 -0.815 0.00 0.00 +0.401 C ATOM 56 O LIG 1 -6.704 0.460 -1.773 0.00 0.00 -0.226 OA BRANCH 55 57 ATOM 57 O LIG 1 -7.525 -1.477 -0.853 0.00 0.00 -0.445 OA BRANCH 57 58 ATOM 58 C LIG 1 -7.966 -2.055 -2.108 0.00 0.00 +0.107 C ATOM 59 C LIG 1 -9.049 -1.195 -2.769 0.00 0.00 +0.055 C ATOM 60 C LIG 1 -6.781 -2.309 -3.046 0.00 0.00 +0.055 C ATOM 61 C LIG 1 -8.584 -3.407 -1.718 0.00 0.00 +0.055 C ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 62 ATOM 62 C LIG 1 -6.837 2.154 1.804 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 C LIG 1 -7.687 1.421 2.819 0.00 0.00 -0.045 A ATOM 64 C LIG 1 -7.136 0.940 4.013 0.00 0.00 +0.004 A ATOM 65 C LIG 1 -7.926 0.246 4.930 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -9.276 0.025 4.664 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -9.837 0.498 3.480 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -9.048 1.192 2.562 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 52 62 ENDBRANCH 9 52 TORSDOF 20