REMARK Name = BDB054273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.105 -1.202 0.786 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.355 -1.281 -0.575 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.592 -1.530 -1.188 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.958 -0.817 1.583 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.532 -0.667 -1.206 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 3.921 -1.183 -0.699 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 O LIG 1 4.876 -1.052 -1.770 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 5.101 -0.108 -1.867 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.931 -2.670 -0.341 0.00 0.00 +0.153 C BRANCH 9 10 ATOM 10 C LIG 1 5.245 -3.064 0.286 0.00 0.00 +0.307 C ATOM 11 O LIG 1 6.005 -2.366 0.940 0.00 0.00 -0.251 OA BRANCH 10 12 ATOM 12 O LIG 1 5.519 -4.378 0.101 0.00 0.00 -0.481 OA ATOM 13 H LIG 1 6.406 -4.494 0.515 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 14 ATOM 14 C LIG 1 2.394 0.880 -1.131 0.00 0.00 +0.062 C BRANCH 14 15 ATOM 15 C LIG 1 3.326 1.636 -2.028 0.00 0.00 -0.021 A ATOM 16 C LIG 1 4.461 2.420 -1.621 0.00 0.00 +0.003 A ATOM 17 C LIG 1 5.060 2.911 -2.784 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.218 3.702 -2.760 0.00 0.00 +0.026 A ATOM 19 C LIG 1 6.782 4.001 -1.512 0.00 0.00 +0.002 A ATOM 20 C LIG 1 6.206 3.527 -0.333 0.00 0.00 +0.001 A ATOM 21 N LIG 1 4.309 2.465 -3.856 0.00 0.00 -0.360 N ATOM 22 H LIG 1 4.528 2.659 -4.820 0.00 0.00 +0.165 HD ATOM 23 C LIG 1 5.049 2.738 -0.370 0.00 0.00 +0.010 A ATOM 24 C LIG 1 3.262 1.702 -3.411 0.00 0.00 +0.087 A ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.324 -1.612 1.221 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 -1.511 0.574 1.236 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.218 -0.624 0.607 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.562 -0.780 -0.351 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.242 0.788 2.417 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.341 1.547 0.372 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 N LIG 1 -3.725 1.263 0.734 0.00 0.00 -0.270 N ATOM 32 H LIG 1 -4.056 1.525 1.657 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -4.407 0.224 0.172 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.029 -0.412 -0.804 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.536 0.011 0.893 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.472 -1.041 0.526 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.575 -0.976 1.601 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -5.807 -2.427 0.578 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.103 -0.769 -0.845 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -1.962 3.029 0.632 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -2.891 3.965 -0.158 0.00 0.00 +0.010 C BRANCH 40 43 ATOM 42 C LIG 1 0.028 4.667 0.550 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -0.485 3.268 0.235 0.00 0.00 +0.002 C ENDBRANCH 40 43 ENDBRANCH 30 40 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 44 ATOM 44 C LIG 1 -0.707 -3.052 0.808 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -2.145 -3.374 1.238 0.00 0.00 +0.010 C BRANCH 44 46 ATOM 46 C LIG 1 0.268 -4.129 1.332 0.00 0.00 +0.002 C ATOM 47 C LIG 1 0.450 -4.162 2.839 0.00 0.00 +0.004 C ENDBRANCH 44 46 ENDBRANCH 25 44 ENDBRANCH 1 25 TORSDOF 18