REMARK Name = BDB044735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 -1.140 -0.155 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.189 -1.432 -1.260 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.704 -1.493 -2.133 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.494 -0.792 0.926 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.274 -1.259 -1.433 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.732 -2.261 -2.532 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.263 -3.736 -2.422 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.647 -4.404 -1.091 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.747 -5.919 -1.221 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.853 -6.322 -2.199 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.055 -5.311 -3.328 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.770 -4.548 -3.639 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.142 -1.266 -0.132 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.900 -0.083 0.646 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.964 -0.158 0.945 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.673 -1.320 -0.309 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.328 -0.290 -1.265 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.118 1.199 -0.951 0.00 0.00 +0.217 C ATOM 19 N LIG 1 -4.000 1.539 0.375 0.00 0.00 -0.313 N ATOM 20 H LIG 1 -3.387 0.889 0.867 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.127 2.032 -1.859 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.789 2.928 0.768 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -5.077 3.712 1.213 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -6.035 3.836 0.014 0.00 0.00 +0.029 C ATOM 25 C LIG 1 -5.758 2.944 2.360 0.00 0.00 +0.029 C BRANCH 23 26 ATOM 26 N LIG 1 -4.626 5.070 1.618 0.00 0.00 -0.307 NA ATOM 27 H LIG 1 -3.703 5.001 2.052 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.463 5.876 2.510 0.00 0.00 +0.109 C BRANCH 28 29 ATOM 29 C LIG 1 -6.790 6.390 1.944 0.00 0.00 +0.171 C BRANCH 29 30 ATOM 30 O LIG 1 -7.307 7.414 2.792 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -8.097 7.767 2.349 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 32 ATOM 32 C LIG 1 -5.841 -0.628 -1.459 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -6.469 0.148 -2.624 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -6.693 -0.450 -0.200 0.00 0.00 +0.008 C ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 2.489 -1.384 -0.378 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 3.239 -0.610 0.631 0.00 0.00 -0.295 NA ATOM 37 H LIG 1 3.320 -1.146 1.493 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 4.556 -0.071 0.233 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 4.413 0.878 -0.988 0.00 0.00 +0.233 C ATOM 40 N LIG 1 3.785 2.111 -0.805 0.00 0.00 -0.300 N ATOM 41 C LIG 1 3.441 2.686 0.492 0.00 0.00 +0.110 C ATOM 42 C LIG 1 4.532 3.663 0.917 0.00 0.00 +0.050 C ATOM 43 C LIG 1 4.778 4.734 -0.161 0.00 0.00 +0.124 C ATOM 44 C LIG 1 4.992 4.088 -1.541 0.00 0.00 +0.050 C ATOM 45 C LIG 1 3.877 3.102 -1.872 0.00 0.00 +0.110 C ATOM 46 O LIG 1 4.819 0.528 -2.103 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 O LIG 1 5.949 5.517 0.105 0.00 0.00 -0.351 OA BRANCH 47 48 ATOM 48 C LIG 1 5.832 6.399 1.215 0.00 0.00 +0.322 C BRANCH 48 49 ATOM 49 O LIG 1 6.063 5.750 2.459 0.00 0.00 -0.357 OA ATOM 50 C LIG 1 7.418 5.343 2.597 0.00 0.00 +0.196 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C LIG 1 5.675 -1.109 -0.023 0.00 0.00 +0.063 C BRANCH 51 52 ATOM 52 C LIG 1 6.002 -2.065 1.109 0.00 0.00 -0.045 A ATOM 53 C LIG 1 6.444 -3.361 0.793 0.00 0.00 +0.004 A ATOM 54 C LIG 1 6.781 -4.268 1.799 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.698 -3.888 3.135 0.00 0.00 +0.000 A ATOM 56 C LIG 1 6.282 -2.602 3.463 0.00 0.00 +0.000 A ATOM 57 C LIG 1 5.946 -1.692 2.458 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 58 ATOM 58 C LIG 1 2.746 -2.912 -0.369 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 2.421 -3.616 0.958 0.00 0.00 +0.002 C BRANCH 59 61 ATOM 60 C LIG 1 2.041 -5.949 -0.018 0.00 0.00 +0.004 C ATOM 61 C LIG 1 2.812 -5.097 0.976 0.00 0.00 -0.003 C ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 35 58 ENDBRANCH 1 35 TORSDOF 27