REMARK Name = BDB044166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.033 0.594 -1.589 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.477 1.462 -1.687 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.488 -0.391 -0.786 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.063 -1.479 -0.632 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.722 0.043 -0.005 0.00 0.00 +0.088 C BRANCH 5 6 ATOM 6 C LIG 1 -1.228 0.775 1.259 0.00 0.00 +0.049 C BRANCH 6 7 ATOM 7 C LIG 1 -2.295 1.632 1.913 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -2.637 2.928 1.429 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -3.672 3.646 2.079 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -4.040 4.922 1.621 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -3.401 5.507 0.532 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.379 4.825 -0.112 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.329 3.083 3.182 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.975 1.826 3.659 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.001 3.558 0.334 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -2.968 1.105 3.028 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -2.578 -1.188 0.334 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 C LIG 1 -3.130 -1.847 -0.925 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -3.691 -3.107 -0.777 0.00 0.00 -0.301 N ATOM 20 C LIG 1 -4.152 -3.809 -1.974 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -4.020 -5.322 -1.826 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -4.795 -5.855 -0.620 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -4.981 -4.811 0.479 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -3.845 -3.793 0.506 0.00 0.00 +0.108 C ATOM 25 O LIG 1 -3.095 -1.268 -2.011 0.00 0.00 -0.276 OA ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 1.249 0.423 -2.388 0.00 0.00 +0.165 C BRANCH 26 29 ATOM 27 N LIG 1 2.603 -0.412 -0.518 0.00 0.00 -0.308 N ATOM 28 H LIG 1 1.873 -1.130 -0.504 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 2.498 0.571 -1.482 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.329 1.471 -1.592 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.739 -0.537 0.398 0.00 0.00 +0.113 C BRANCH 31 32 ATOM 32 C LIG 1 3.179 -1.048 1.748 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 4.092 -0.955 2.985 0.00 0.00 -0.015 C ATOM 34 C LIG 1 4.577 0.471 3.249 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.336 -1.479 4.213 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 4.847 -1.449 -0.187 0.00 0.00 +0.243 C BRANCH 36 37 ATOM 37 C LIG 1 5.286 -0.968 -1.575 0.00 0.00 +0.338 C ATOM 38 O LIG 1 4.777 -1.317 -2.632 0.00 0.00 -0.248 OA BRANCH 37 40 ATOM 39 C LIG 1 6.738 0.485 -2.692 0.00 0.00 +0.280 C ATOM 40 O LIG 1 6.312 -0.076 -1.450 0.00 0.00 -0.466 OA ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 O LIG 1 5.980 -1.523 0.685 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 6.518 -0.729 0.504 0.00 0.00 +0.211 HD ENDBRANCH 36 41 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 43 ATOM 43 C LIG 1 1.288 1.381 -3.593 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 0.989 2.808 -3.256 0.00 0.00 +0.038 A ATOM 45 N LIG 1 1.840 3.594 -2.516 0.00 0.00 -0.348 N ATOM 46 H LIG 1 2.730 3.299 -2.124 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 1.253 4.820 -2.381 0.00 0.00 +0.196 A ATOM 48 N LIG 1 0.091 4.869 -2.991 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -0.076 3.632 -3.558 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 16