REMARK Name = BDB004285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 0.110 1.873 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.297 0.687 0.489 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.566 1.535 0.524 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.713 0.740 0.974 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -2.452 -0.463 1.766 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.232 -0.254 2.661 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.001 1.068 0.568 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -5.047 0.133 0.571 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -6.350 0.467 0.177 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.664 1.760 -0.249 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.635 2.706 -0.268 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.336 2.363 0.138 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -8.071 2.148 -0.696 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -8.391 1.750 -2.162 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.863 2.086 -2.440 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.794 1.459 -1.556 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.477 1.512 -0.227 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.525 1.216 0.648 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.315 1.260 2.019 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.070 1.593 2.534 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -9.019 1.874 1.658 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.200 1.807 0.263 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.000 0.341 -2.605 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.747 -0.802 -2.285 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.335 -2.070 -2.705 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.169 -2.219 -3.450 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.411 -1.099 -3.775 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.821 0.168 -3.355 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -12.369 0.976 2.838 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.080 1.084 3.760 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.987 -1.108 1.762 0.00 0.00 +0.088 C BRANCH 31 41 ATOM 32 C LIG 1 9.199 -0.867 -0.642 0.00 0.00 +0.031 A ATOM 33 C LIG 1 8.328 -1.923 -0.930 0.00 0.00 +0.070 A ATOM 34 C LIG 1 7.014 -1.949 -0.441 0.00 0.00 +0.143 A ATOM 35 O LIG 1 6.280 -3.050 -0.829 0.00 0.00 -0.488 OA ATOM 36 C LIG 1 5.083 -3.210 -0.059 0.00 0.00 +0.252 C ATOM 37 C LIG 1 4.333 -1.884 0.083 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.181 -0.935 0.844 0.00 0.00 -0.318 N ATOM 39 C LIG 1 4.501 0.337 1.144 0.00 0.00 +0.121 C ATOM 40 C LIG 1 3.127 0.083 1.813 0.00 0.00 +0.103 C ATOM 41 N LIG 1 2.246 -0.833 1.047 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 2.984 -2.101 0.811 0.00 0.00 +0.110 C ATOM 43 C LIG 1 6.502 -0.906 0.358 0.00 0.00 +0.072 A ATOM 44 C LIG 1 7.400 0.115 0.688 0.00 0.00 +0.028 A ATOM 45 C LIG 1 8.719 0.133 0.202 0.00 0.00 +0.025 A BRANCH 32 46 ATOM 46 N LIG 1 10.515 -0.953 -1.107 0.00 0.00 -0.333 N ATOM 47 H LIG 1 10.529 -1.422 -2.011 0.00 0.00 +0.147 HD BRANCH 46 54 ATOM 48 O LIG 1 14.926 -1.605 0.328 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 13.849 -1.174 -0.076 0.00 0.00 +0.219 C ATOM 50 N LIG 1 12.964 -0.573 0.778 0.00 0.00 -0.255 N ATOM 51 H LIG 1 13.322 -0.441 1.714 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 12.018 0.348 0.395 0.00 0.00 +0.239 C ATOM 53 O LIG 1 11.700 1.263 1.154 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 11.445 0.186 -1.022 0.00 0.00 +0.158 C ATOM 55 C LIG 1 12.631 -0.058 -1.964 0.00 0.00 +0.041 C ATOM 56 C LIG 1 13.437 -1.276 -1.526 0.00 0.00 +0.098 C ENDBRANCH 46 54 ENDBRANCH 32 46 ENDBRANCH 31 41 ENDBRANCH 1 31 TORSDOF 8