REMARK Name = BDB050056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.685 -1.802 0.568 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.684 -1.956 1.452 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 3.923 -2.139 0.959 0.00 0.00 +0.095 A ATOM 4 C LIG 1 4.207 -2.187 -0.385 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.127 -2.030 -1.210 0.00 0.00 +0.116 A ATOM 6 N LIG 1 1.874 -1.837 -0.760 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 4.968 -2.254 1.962 0.00 0.00 +0.100 A ATOM 8 N LIG 1 4.991 -3.210 2.965 0.00 0.00 -0.297 N ATOM 9 C LIG 1 6.190 -3.039 3.658 0.00 0.00 +0.139 A ATOM 10 C LIG 1 6.459 -3.930 4.736 0.00 0.00 +0.047 A ATOM 11 C LIG 1 5.571 -4.894 5.048 0.00 0.00 +0.005 A ATOM 12 C LIG 1 4.332 -5.051 4.306 0.00 0.00 +0.018 A ATOM 13 N LIG 1 6.899 -2.047 3.169 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 4.071 -4.213 3.288 0.00 0.00 +0.093 A ATOM 15 C LIG 1 6.145 -1.538 2.142 0.00 0.00 +0.099 A BRANCH 15 16 ATOM 16 C LIG 1 6.582 -0.397 1.360 0.00 0.00 +0.003 A ATOM 17 C LIG 1 7.873 -0.375 0.825 0.00 0.00 +0.026 A ATOM 18 C LIG 1 8.320 0.714 0.052 0.00 0.00 +0.079 A ATOM 19 C LIG 1 7.454 1.805 -0.179 0.00 0.00 +0.132 A ATOM 20 C LIG 1 6.168 1.783 0.378 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.737 0.693 1.140 0.00 0.00 +0.014 A BRANCH 18 22 ATOM 22 C LIG 1 9.717 0.609 -0.495 0.00 0.00 +0.252 C ATOM 23 N LIG 1 10.313 1.794 -0.867 0.00 0.00 -0.277 N ATOM 24 H LIG 1 9.694 2.598 -0.938 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 10.211 -0.506 -0.606 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 11.624 2.002 -1.351 0.00 0.00 +0.105 A ATOM 27 C LIG 1 11.862 3.225 -1.993 0.00 0.00 +0.147 A ATOM 28 F LIG 1 10.860 4.112 -2.118 0.00 0.00 -0.203 F ATOM 29 C LIG 1 13.108 3.553 -2.526 0.00 0.00 +0.040 A ATOM 30 C LIG 1 14.162 2.653 -2.410 0.00 0.00 +0.006 A ATOM 31 C LIG 1 13.958 1.442 -1.749 0.00 0.00 +0.040 A ATOM 32 C LIG 1 12.703 1.124 -1.221 0.00 0.00 +0.147 A ATOM 33 F LIG 1 12.615 -0.014 -0.522 0.00 0.00 -0.203 F ENDBRANCH 23 26 ENDBRANCH 18 22 BRANCH 19 34 ATOM 34 O LIG 1 7.924 2.838 -0.950 0.00 0.00 -0.494 OA ATOM 35 C LIG 1 7.038 3.915 -1.241 0.00 0.00 +0.277 C ENDBRANCH 19 34 ENDBRANCH 15 16 ENDBRANCH 3 7 BRANCH 1 36 ATOM 36 N LIG 1 0.431 -1.599 1.125 0.00 0.00 -0.281 N ATOM 37 H LIG 1 0.485 -1.568 2.136 0.00 0.00 +0.155 HD BRANCH 36 42 ATOM 38 C LIG 1 -2.434 -0.936 -1.238 0.00 0.00 -0.025 A ATOM 39 C LIG 1 -3.478 -0.704 -0.323 0.00 0.00 +0.036 A ATOM 40 C LIG 1 -3.179 -0.802 1.054 0.00 0.00 +0.071 A ATOM 41 C LIG 1 -1.895 -1.095 1.527 0.00 0.00 +0.143 A ATOM 42 C LIG 1 -0.845 -1.308 0.618 0.00 0.00 +0.076 A ATOM 43 C LIG 1 -1.139 -1.236 -0.746 0.00 0.00 +0.032 A BRANCH 39 44 ATOM 44 N LIG 1 -4.797 -0.382 -0.645 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -5.106 0.589 -1.679 0.00 0.00 +0.106 C ATOM 46 C LIG 1 -6.398 1.321 -1.313 0.00 0.00 +0.038 C ATOM 47 C LIG 1 -7.483 0.412 -0.679 0.00 0.00 +0.060 C ATOM 48 C LIG 1 -7.155 -1.065 -0.978 0.00 0.00 +0.038 C ATOM 49 C LIG 1 -5.782 -1.441 -0.409 0.00 0.00 +0.106 C BRANCH 47 50 ATOM 50 N LIG 1 -8.835 0.842 -1.125 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 -9.181 2.217 -0.688 0.00 0.00 +0.102 C ATOM 52 C LIG 1 -10.219 2.319 0.448 0.00 0.00 +0.124 C ATOM 53 N LIG 1 -11.479 1.613 0.102 0.00 0.00 -0.179 NA ATOM 54 C LIG 1 -11.321 0.492 -0.860 0.00 0.00 +0.124 C ATOM 55 C LIG 1 -9.907 -0.112 -0.761 0.00 0.00 +0.102 C BRANCH 53 56 ATOM 56 S LIG 1 -12.912 2.490 0.055 0.00 0.00 +0.029 S ATOM 57 O LIG 1 -12.931 3.370 1.204 0.00 0.00 -0.158 OA ATOM 58 O LIG 1 -13.994 1.564 -0.200 0.00 0.00 -0.158 OA ATOM 59 C LIG 1 -12.707 3.502 -1.399 0.00 0.00 +0.215 C ENDBRANCH 53 56 ENDBRANCH 47 50 ENDBRANCH 39 44 BRANCH 38 61 ATOM 60 C LIG 1 -3.288 -2.207 -3.254 0.00 0.00 +0.009 C ATOM 61 C LIG 1 -2.586 -0.958 -2.745 0.00 0.00 +0.034 C ENDBRANCH 38 61 BRANCH 41 62 ATOM 62 O LIG 1 -1.545 -1.187 2.856 0.00 0.00 -0.493 OA ATOM 63 C LIG 1 -2.581 -1.004 3.813 0.00 0.00 +0.277 C ENDBRANCH 41 62 ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 12