REMARK Name = BDB053205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.225 -2.773 -1.404 0.00 0.00 +0.217 A ATOM 2 N LIG 1 1.904 -2.648 -1.563 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 1.281 -1.547 -1.105 0.00 0.00 +0.127 A ATOM 4 C LIG 1 2.023 -0.568 -0.473 0.00 0.00 +0.072 A ATOM 5 C LIG 1 3.383 -0.771 -0.318 0.00 0.00 +0.078 A ATOM 6 N LIG 1 3.991 -1.874 -0.788 0.00 0.00 -0.214 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.265 0.203 0.364 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.818 0.946 1.478 0.00 0.00 +0.037 A ATOM 9 C LIG 1 4.705 1.855 2.073 0.00 0.00 +0.068 A ATOM 10 C LIG 1 6.003 2.056 1.624 0.00 0.00 +0.041 A ATOM 11 C LIG 1 6.535 3.043 2.495 0.00 0.00 +0.146 A ATOM 12 N LIG 1 5.655 3.437 3.411 0.00 0.00 -0.158 NA ATOM 13 C LIG 1 6.461 1.311 0.524 0.00 0.00 +0.014 A ATOM 14 N LIG 1 4.567 2.694 3.146 0.00 0.00 -0.275 N ATOM 15 H LIG 1 3.753 2.813 3.737 0.00 0.00 +0.189 HD ATOM 16 C LIG 1 5.586 0.397 -0.085 0.00 0.00 +0.011 A BRANCH 11 17 ATOM 17 N LIG 1 7.776 3.548 2.412 0.00 0.00 -0.341 N ATOM 18 H LIG 1 7.932 4.402 2.937 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 8.260 3.530 1.524 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 N LIG 1 -0.093 -1.440 -1.315 0.00 0.00 -0.312 N ATOM 21 C LIG 1 -0.805 -2.678 -1.703 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -0.905 -2.764 -3.226 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -2.214 -2.724 -1.072 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -2.181 -2.290 0.397 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -1.544 -0.898 0.575 0.00 0.00 +0.092 C ATOM 26 C LIG 1 -0.909 -0.383 -0.718 0.00 0.00 +0.119 C BRANCH 25 27 ATOM 27 C LIG 1 -2.513 0.153 1.092 0.00 0.00 +0.218 C ATOM 28 N LIG 1 -3.712 0.247 0.421 0.00 0.00 -0.312 N ATOM 29 H LIG 1 -3.846 -0.286 -0.428 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.203 0.899 2.018 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.683 1.290 0.724 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -6.092 0.830 0.336 0.00 0.00 +0.022 C ATOM 33 C LIG 1 -7.130 1.923 0.580 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -6.757 3.220 -0.131 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.354 3.686 0.247 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.313 2.595 0.006 0.00 0.00 +0.022 C ENDBRANCH 28 31 ENDBRANCH 25 27 ENDBRANCH 3 20 BRANCH 1 38 ATOM 37 C LIG 1 4.885 -4.460 -1.149 0.00 0.00 +0.128 C ATOM 38 N LIG 1 3.783 -3.935 -1.923 0.00 0.00 -0.316 N ATOM 39 H LIG 1 3.005 -4.571 -2.062 0.00 0.00 +0.149 HD ENDBRANCH 1 38 TORSDOF 6