REMARK Name = BDB051060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.877 0.079 -0.376 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.431 -0.581 -1.617 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.126 0.076 -2.166 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.188 -1.363 -1.411 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.263 0.622 0.518 0.00 0.00 +0.028 C BRANCH 5 6 ATOM 6 C LIG 1 -1.332 -0.274 1.286 0.00 0.00 -0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.945 -1.778 1.369 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -2.035 -2.794 1.708 0.00 0.00 +0.004 C ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.383 0.356 2.734 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.332 -0.232 3.767 0.00 0.00 +0.004 C ENDBRANCH 6 9 BRANCH 6 11 ATOM 11 C LIG 1 -2.743 -0.067 0.638 0.00 0.00 +0.011 C BRANCH 11 12 ATOM 12 C LIG 1 -2.875 -0.471 -0.837 0.00 0.00 +0.036 C BRANCH 12 13 ATOM 13 C LIG 1 -4.311 -0.383 -1.318 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -4.903 0.836 -1.760 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -6.257 0.821 -2.183 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -6.870 2.004 -2.629 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.170 3.208 -2.662 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.846 3.244 -2.249 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.987 -0.376 -2.156 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -6.403 -1.560 -1.715 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -4.222 2.076 -1.805 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -5.077 -1.562 -1.298 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.977 -0.794 0.298 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 O LIG 1 2.953 -1.093 -0.715 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.412 -1.198 -1.531 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 2.654 -0.106 1.492 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.843 -0.842 2.147 0.00 0.00 +0.074 C ATOM 28 C LIG 1 3.744 -2.364 2.141 0.00 0.00 +0.017 C BRANCH 27 31 ATOM 29 N LIG 1 5.373 -0.494 0.259 0.00 0.00 -0.315 N ATOM 30 H LIG 1 4.573 -0.793 -0.304 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.201 -0.391 1.614 0.00 0.00 +0.216 C ATOM 32 O LIG 1 6.084 0.002 2.374 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 6.611 -0.155 -0.403 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 6.863 1.349 -0.522 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 4.592 2.167 -1.383 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.084 2.049 -1.639 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 16