REMARK Name = BDB051235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 -0.652 1.841 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.775 -1.389 2.464 0.00 0.00 +0.046 A ATOM 3 C LIG 1 3.121 -1.097 2.232 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.477 -0.062 1.362 0.00 0.00 -0.045 A ATOM 5 C LIG 1 2.464 0.674 0.735 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.116 0.381 0.973 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.503 -1.053 2.155 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.604 -0.283 1.667 0.00 0.00 +0.248 C BRANCH 8 9 ATOM 9 C LIG 1 -2.062 -0.786 0.292 0.00 0.00 +0.146 C BRANCH 9 16 ATOM 10 C LIG 1 -7.234 -0.515 0.586 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -6.829 0.460 -0.328 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -5.461 0.694 -0.608 0.00 0.00 -0.020 A ATOM 13 C LIG 1 -5.083 1.798 -1.606 0.00 0.00 -0.007 C ATOM 14 C LIG 1 -3.584 2.131 -1.486 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -2.745 0.872 -1.432 0.00 0.00 +0.106 C ATOM 16 N LIG 1 -3.113 0.077 -0.265 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -5.853 3.113 -1.341 0.00 0.00 +0.016 C ATOM 18 C LIG 1 -5.414 1.318 -3.035 0.00 0.00 +0.016 C ATOM 19 C LIG 1 -4.466 -0.108 0.010 0.00 0.00 +0.034 A ATOM 20 C LIG 1 -4.907 -1.079 0.928 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -6.262 -1.286 1.212 0.00 0.00 +0.012 A BRANCH 10 23 ATOM 22 N LIG 1 -9.022 -1.925 1.372 0.00 0.00 -0.084 NA ATOM 23 C LIG 1 -8.680 -0.758 0.901 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 -9.642 0.351 0.663 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.530 1.536 1.398 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -10.411 2.587 1.146 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -11.397 2.452 0.166 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.509 1.266 -0.563 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -10.631 0.211 -0.316 0.00 0.00 +0.010 A ENDBRANCH 23 24 BRANCH 22 31 ATOM 30 C LIG 1 -10.666 -3.300 2.180 0.00 0.00 +0.313 C ATOM 31 O LIG 1 -10.390 -2.001 1.673 0.00 0.00 -0.397 OA ENDBRANCH 22 31 ENDBRANCH 10 23 ENDBRANCH 9 16 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 32 ATOM 32 C LIG 1 4.931 0.239 1.081 0.00 0.00 +0.068 C BRANCH 32 33 ATOM 33 CA LIG 1 5.580 -0.768 0.111 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 C LIG 1 4.965 -0.594 -1.282 0.00 0.00 +0.326 C ATOM 35 O LIG 1 4.855 0.447 -1.913 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 OXT LIG 1 4.532 -1.758 -1.817 0.00 0.00 -0.479 OA ATOM 37 HXT LIG 1 4.212 -1.498 -2.708 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 7.039 -0.523 0.083 0.00 0.00 -0.331 N ATOM 39 H LIG 1 7.245 0.443 -0.221 0.00 0.00 +0.147 HD BRANCH 38 40 ATOM 40 C LIG 1 7.914 -1.401 -0.582 0.00 0.00 +0.039 A ATOM 41 C LIG 1 9.213 -0.968 -0.946 0.00 0.00 +0.043 A ATOM 42 C LIG 1 10.127 -1.837 -1.565 0.00 0.00 +0.013 A ATOM 43 C LIG 1 9.783 -3.166 -1.785 0.00 0.00 +0.001 A ATOM 44 C LIG 1 8.534 -3.627 -1.382 0.00 0.00 +0.002 A ATOM 45 C LIG 1 7.619 -2.758 -0.776 0.00 0.00 +0.023 A BRANCH 41 46 ATOM 46 C LIG 1 9.614 0.448 -0.723 0.00 0.00 +0.195 C ATOM 47 O LIG 1 8.821 1.349 -0.992 0.00 0.00 -0.287 OA BRANCH 46 48 ATOM 48 C LIG 1 10.952 0.789 -0.176 0.00 0.00 +0.022 A ATOM 49 C LIG 1 11.556 1.985 -0.584 0.00 0.00 +0.012 A ATOM 50 C LIG 1 12.807 2.341 -0.081 0.00 0.00 +0.001 A ATOM 51 C LIG 1 13.452 1.512 0.838 0.00 0.00 +0.000 A ATOM 52 C LIG 1 12.845 0.329 1.260 0.00 0.00 +0.001 A ATOM 53 C LIG 1 11.593 -0.033 0.759 0.00 0.00 +0.012 A ENDBRANCH 46 48 ENDBRANCH 41 46 ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 15