REMARK Name = BDB051136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.120 -2.150 -0.162 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.623 -0.400 -0.280 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.514 -0.471 -1.287 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.928 -1.256 0.553 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.154 -1.311 1.759 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.572 0.592 0.241 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.692 1.748 -0.777 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.557 2.954 -0.363 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.019 3.684 0.874 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.956 4.809 1.325 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.779 5.417 0.190 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.028 5.370 -1.132 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.678 3.939 -1.547 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.912 -0.073 0.691 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -4.604 0.786 1.592 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -4.064 0.862 2.397 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.817 -0.487 -0.479 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -6.183 -1.127 -0.157 0.00 0.00 +0.120 C BRANCH 18 20 ATOM 19 C LIG 1 -5.244 -3.440 0.406 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -6.242 -2.349 0.790 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -6.152 -2.024 2.284 0.00 0.00 +0.010 C ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 O LIG 1 -7.101 -0.118 0.258 0.00 0.00 -0.391 OA ATOM 23 H LIG 1 -7.944 -0.543 0.485 0.00 0.00 +0.210 HD ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.250 -2.514 0.738 0.00 0.00 -0.291 N ATOM 25 C LIG 1 2.405 -1.731 0.861 0.00 0.00 +0.237 C ATOM 26 O LIG 1 3.116 -1.787 1.873 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 0.964 -3.374 1.883 0.00 0.00 +0.133 C BRANCH 25 28 ATOM 28 C LIG 1 2.821 -0.810 -0.310 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 3.895 0.062 0.160 0.00 0.00 -0.288 N ATOM 30 H LIG 1 4.231 -0.134 1.094 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 4.168 1.261 -0.426 0.00 0.00 +0.303 C ATOM 32 N LIG 1 5.234 1.954 0.118 0.00 0.00 -0.285 N ATOM 33 C LIG 1 6.163 1.390 1.099 0.00 0.00 +0.112 C ATOM 34 C LIG 1 7.491 2.131 1.135 0.00 0.00 +0.050 C ATOM 35 C LIG 1 7.290 3.621 1.394 0.00 0.00 +0.118 C ATOM 36 C LIG 1 6.081 4.208 0.663 0.00 0.00 +0.050 C ATOM 37 C LIG 1 5.554 3.275 -0.421 0.00 0.00 +0.112 C ATOM 38 O LIG 1 3.512 1.669 -1.381 0.00 0.00 -0.253 OA BRANCH 35 39 ATOM 39 O LIG 1 8.465 4.325 0.994 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 9.202 4.005 1.542 0.00 0.00 +0.210 HD ENDBRANCH 35 39 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 3.230 -1.605 -1.567 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 4.470 -2.459 -1.407 0.00 0.00 -0.045 A ATOM 43 C LIG 1 5.732 -1.936 -1.723 0.00 0.00 +0.004 A ATOM 44 C LIG 1 6.881 -2.713 -1.567 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.779 -4.020 -1.094 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.530 -4.550 -0.777 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.380 -3.775 -0.934 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.559 -3.393 -0.777 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -1.274 -3.105 -2.056 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -2.587 -3.445 -2.275 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -3.199 -3.934 -1.637 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -2.926 -3.004 -3.521 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.909 -2.431 -4.119 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.866 -2.522 -3.239 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18