REMARK Name = BDB044774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 -1.537 -0.779 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.488 -1.675 -0.886 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.919 -1.865 0.014 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.224 -0.854 -1.724 0.00 0.00 +0.242 C ATOM 5 O LIG 1 0.719 -0.098 -2.550 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.753 -0.962 -1.524 0.00 0.00 +0.210 C ATOM 7 C LIG 1 3.259 -2.261 -2.132 0.00 0.00 +0.048 C BRANCH 6 8 ATOM 8 O LIG 1 3.484 0.106 -2.102 0.00 0.00 -0.296 OA BRANCH 8 9 ATOM 9 P LIG 1 3.050 1.592 -1.670 0.00 0.00 +0.331 P ATOM 10 O LIG 1 2.335 1.663 -0.360 0.00 0.00 -0.259 OA BRANCH 9 11 ATOM 11 O LIG 1 2.128 2.023 -2.912 0.00 0.00 -0.324 OA ATOM 12 H LIG 1 1.306 1.474 -2.925 0.00 0.00 +0.220 HD ENDBRANCH 9 11 BRANCH 9 13 ATOM 13 C LIG 1 4.535 2.554 -1.858 0.00 0.00 +0.127 C BRANCH 13 14 ATOM 14 C LIG 1 4.431 4.030 -1.470 0.00 0.00 +0.017 C BRANCH 14 15 ATOM 15 C LIG 1 4.201 4.294 0.028 0.00 0.00 +0.036 C BRANCH 15 16 ATOM 16 C LIG 1 5.258 3.695 0.927 0.00 0.00 -0.047 A ATOM 17 C LIG 1 6.572 4.183 0.915 0.00 0.00 +0.003 A ATOM 18 C LIG 1 7.550 3.611 1.729 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.223 2.552 2.576 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.917 2.065 2.606 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.938 2.633 1.783 0.00 0.00 +0.003 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -1.715 -2.003 -2.050 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -1.256 -3.325 -2.709 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -1.447 -4.551 -1.799 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -1.533 -5.846 -2.598 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -2.738 -5.851 -3.541 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.155 -4.455 -4.000 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.960 -3.510 -4.078 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 29 ATOM 29 C LIG 1 -1.451 -2.180 0.554 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 -0.545 -1.742 1.588 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -1.049 -1.585 2.416 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -2.925 -1.905 0.922 0.00 0.00 +0.045 C BRANCH 32 33 ATOM 33 C LIG 1 -3.322 -0.417 1.031 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -4.844 -0.288 1.153 0.00 0.00 +0.017 C BRANCH 33 37 ATOM 35 N LIG 1 -2.691 1.633 2.174 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -3.088 2.090 1.363 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -2.682 0.260 2.241 0.00 0.00 +0.216 C ATOM 38 O LIG 1 -2.226 -0.374 3.186 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -2.175 2.465 3.241 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 -3.241 2.784 4.288 0.00 0.00 +0.018 C BRANCH 40 42 ATOM 41 C LIG 1 -5.413 3.966 4.784 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.361 3.668 3.727 0.00 0.00 -0.002 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 19