REMARK Name = BDB024527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.479 -1.995 1.352 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.880 -0.760 1.046 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.689 0.483 1.071 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.699 0.517 -0.091 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.879 1.788 1.007 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.616 1.675 1.828 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.807 0.549 1.255 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.406 0.640 1.115 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.580 1.688 1.410 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.645 1.309 1.092 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.645 0.004 0.629 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.676 -0.428 0.615 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.294 -1.620 0.225 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.685 -1.705 0.371 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.453 -0.651 0.884 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.917 -3.084 1.405 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.766 -0.833 0.197 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.298 -0.452 -1.193 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -3.502 -1.326 -1.631 0.00 0.00 -0.020 C ATOM 20 C LIG 1 -3.976 -0.824 -3.013 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -3.032 -2.788 -1.815 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -4.673 -1.181 -0.606 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -4.256 -0.609 0.764 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -2.874 -1.048 1.243 0.00 0.00 +0.026 C BRANCH 22 25 ATOM 25 C LIG 1 -5.468 -2.459 -0.410 0.00 0.00 +0.308 C ATOM 26 O LIG 1 -5.310 -3.290 0.468 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.413 -2.629 -1.353 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -6.838 -3.481 -1.119 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 11 17 BRANCH 1 30 ATOM 29 C LIG 1 7.461 -3.090 1.994 0.00 0.00 +0.282 C ATOM 30 O LIG 1 6.809 -1.868 1.646 0.00 0.00 -0.453 OA ENDBRANCH 1 30 BRANCH 10 31 ATOM 31 C LIG 1 -1.829 2.219 1.246 0.00 0.00 +0.109 C BRANCH 31 32 ATOM 32 C LIG 1 -2.242 2.963 -0.008 0.00 0.00 -0.040 A ATOM 33 C LIG 1 -1.299 3.426 -0.939 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -1.705 4.125 -2.078 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.056 4.388 -2.292 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.001 3.962 -1.363 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.597 3.264 -0.224 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 6