REMARK Name = BDB043389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 -1.549 0.388 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.191 -2.651 -0.215 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.136 -2.714 -1.221 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.873 -1.274 1.569 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.097 -3.605 0.436 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.465 -4.338 1.647 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.307 -5.326 1.387 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.739 -6.560 0.569 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.436 -7.301 -0.080 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.731 -7.128 0.703 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.139 -5.658 0.817 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.951 -4.691 0.795 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.476 -2.980 0.833 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -3.389 -2.183 2.004 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.703 -1.493 1.846 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.162 -2.233 -0.332 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.388 -1.347 0.024 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.883 0.044 0.466 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.803 1.060 0.306 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.749 0.819 0.056 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.739 0.258 0.858 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.568 2.394 0.823 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -6.114 3.475 -0.102 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -5.481 3.550 -1.503 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 N LIG 1 -4.183 4.198 -1.673 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 -3.012 3.368 -1.363 0.00 0.00 +0.112 C ATOM 27 C LIG 1 -1.725 4.208 -1.381 0.00 0.00 +0.175 C ATOM 28 O LIG 1 -1.716 5.265 -0.407 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -3.032 5.682 -0.018 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -4.062 5.567 -1.153 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 -6.401 -2.035 0.987 0.00 0.00 -0.005 C ATOM 32 C LIG 1 -7.596 -1.162 1.382 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -6.958 -3.328 0.368 0.00 0.00 +0.008 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 0.337 -0.643 -0.436 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 1.581 -0.583 0.369 0.00 0.00 -0.295 NA ATOM 36 H LIG 1 1.258 -0.441 1.334 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 2.607 0.459 0.095 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 2.034 1.879 -0.163 0.00 0.00 +0.233 C ATOM 39 N LIG 1 2.547 2.944 0.581 0.00 0.00 -0.300 N ATOM 40 C LIG 1 2.003 4.284 0.372 0.00 0.00 +0.110 C ATOM 41 C LIG 1 3.116 5.294 0.104 0.00 0.00 +0.050 C ATOM 42 C LIG 1 4.364 5.064 0.971 0.00 0.00 +0.124 C ATOM 43 C LIG 1 4.061 4.147 2.155 0.00 0.00 +0.050 C ATOM 44 C LIG 1 3.523 2.807 1.660 0.00 0.00 +0.110 C ATOM 45 O LIG 1 1.215 2.071 -1.070 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 O LIG 1 4.822 6.342 1.419 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 6.208 6.375 1.735 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 6.570 7.700 2.102 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 7.958 7.810 2.374 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 3.645 0.158 -1.009 0.00 0.00 +0.063 C BRANCH 50 51 ATOM 51 C LIG 1 4.777 -0.780 -0.639 0.00 0.00 -0.045 A ATOM 52 C LIG 1 4.567 -1.954 0.099 0.00 0.00 +0.004 A ATOM 53 C LIG 1 5.628 -2.813 0.391 0.00 0.00 +0.000 A ATOM 54 C LIG 1 6.913 -2.514 -0.055 0.00 0.00 +0.000 A ATOM 55 C LIG 1 7.136 -1.361 -0.803 0.00 0.00 +0.000 A ATOM 56 C LIG 1 6.074 -0.503 -1.099 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 C LIG 1 0.511 -0.983 -1.928 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 1.300 -2.258 -2.249 0.00 0.00 +0.002 C BRANCH 58 60 ATOM 59 C LIG 1 2.560 -3.534 -4.020 0.00 0.00 +0.004 C ATOM 60 C LIG 1 1.738 -2.291 -3.717 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 34 57 ENDBRANCH 1 34 TORSDOF 25