REMARK Name = BDB059958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.397 0.957 -0.666 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.662 2.116 -0.579 0.00 0.00 -0.300 N ATOM 3 H LIG 1 1.878 2.860 -1.238 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.067 -0.090 -0.101 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.693 1.089 -1.507 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C LIG 1 5.306 -0.060 -0.057 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.531 -0.065 -1.202 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.215 -0.958 -1.562 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 5.524 0.974 0.575 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.827 -1.457 0.374 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 8.150 -1.098 1.076 0.00 0.00 +0.234 C ATOM 12 N LIG 1 6.836 -1.347 1.429 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.523 -0.961 2.322 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 8.527 -1.164 -0.099 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 9.135 -0.758 2.238 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 11.276 -1.489 1.258 0.00 0.00 +0.234 C ATOM 17 N LIG 1 10.414 -0.456 1.590 0.00 0.00 -0.302 N ATOM 18 H LIG 1 10.369 0.292 0.899 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 11.330 -2.542 1.885 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 12.164 -1.187 0.035 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 10.554 -0.455 -3.339 0.00 0.00 +0.109 C ATOM 22 C LIG 1 11.654 -0.763 -2.357 0.00 0.00 +0.211 C ATOM 23 N LIG 1 11.248 -0.778 -1.043 0.00 0.00 -0.304 N ATOM 24 H LIG 1 10.250 -0.936 -0.885 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 12.806 -0.974 -2.718 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 13.191 -0.084 0.339 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 14.207 -0.438 1.442 0.00 0.00 -0.015 C ATOM 28 C LIG 1 15.072 -1.641 1.067 0.00 0.00 +0.007 C ATOM 29 C LIG 1 15.102 0.774 1.723 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 8.696 0.415 3.109 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 8.065 1.480 2.261 0.00 0.00 +0.307 C ATOM 32 O LIG 1 8.560 1.978 1.264 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 6.808 1.739 2.652 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 6.318 2.005 1.835 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 4.675 -2.417 0.732 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 4.067 -2.343 2.130 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 4.025 -0.976 2.749 0.00 0.00 +0.305 C ATOM 38 O LIG 1 4.866 -0.607 3.557 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.031 -0.184 2.316 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 2.513 -0.517 1.543 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 3.371 1.156 -3.001 0.00 0.00 +0.043 C BRANCH 41 42 ATOM 42 C LIG 1 4.622 1.421 -3.835 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 C LIG 1 4.288 1.464 -5.297 0.00 0.00 +0.305 C ATOM 44 O LIG 1 4.517 0.588 -6.114 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 3.671 2.606 -5.653 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 3.510 2.505 -6.615 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 47 ATOM 47 C LIG 1 0.273 2.130 -0.104 0.00 0.00 +0.187 C BRANCH 47 48 ATOM 48 C LIG 1 -0.643 1.968 -1.341 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.998 1.973 -1.082 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -2.334 2.084 -0.137 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.186 1.824 -2.475 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.979 1.810 -2.151 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -3.797 0.515 -2.064 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -3.981 0.021 -0.782 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -3.878 0.710 -0.051 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -4.367 0.039 -3.043 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.077 -0.920 -0.541 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 -6.331 -0.059 -0.291 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.527 -0.700 -0.481 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.561 -1.668 -0.790 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -6.254 1.112 0.086 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.813 -0.004 -0.368 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.879 -1.092 -0.114 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -11.121 -0.631 0.263 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -11.368 0.315 -0.005 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -9.620 -2.293 -0.210 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -12.233 -1.555 0.434 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -12.852 -1.839 -0.952 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -12.735 -1.094 -1.922 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -13.619 -2.967 -1.041 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -13.935 -3.203 -1.975 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -13.468 -3.739 -0.406 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -13.317 -0.982 1.363 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -12.940 -0.785 2.848 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -12.421 -2.064 3.502 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -11.960 0.366 3.074 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -9.100 0.810 -1.643 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -10.102 1.924 -1.455 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -9.824 2.997 -0.595 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -10.762 4.014 -0.408 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -11.981 3.975 -1.083 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.259 2.922 -1.952 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -11.323 1.905 -2.143 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -4.812 -1.801 0.687 0.00 0.00 +0.035 C BRANCH 84 85 ATOM 85 C LIG 1 -3.702 -2.786 0.445 0.00 0.00 -0.009 C ATOM 86 C LIG 1 -3.632 -4.055 1.253 0.00 0.00 +0.004 C ATOM 87 C LIG 1 -3.990 -4.114 -0.206 0.00 0.00 +0.004 C ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 88 ATOM 88 C LIG 1 -0.033 3.443 0.657 0.00 0.00 +0.141 C ATOM 89 C LIG 1 -0.423 3.168 2.105 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 1.099 4.322 0.664 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 1.853 3.808 1.012 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 47 88 ENDBRANCH 2 47 TORSDOF 39