REMARK Name = BDB033863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.737 -2.473 -1.618 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.741 -3.812 -0.874 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.424 -4.745 -1.197 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.330 -5.826 -0.125 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.357 -5.172 1.075 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.678 -3.740 0.653 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.261 -1.419 -1.072 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.545 -1.504 -1.551 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.829 -2.372 -1.990 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.096 -0.551 -0.267 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.618 -0.706 -0.967 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.325 -1.572 0.096 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.069 -0.862 1.011 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.184 0.139 0.907 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.257 -2.800 0.100 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.847 -1.528 2.046 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.081 -0.620 3.230 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -6.343 -0.550 3.833 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -6.567 0.302 4.915 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.521 1.062 5.436 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -4.250 0.971 4.875 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -7.427 -1.272 3.407 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -7.094 -2.406 2.604 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -4.028 0.131 3.782 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -6.173 -2.021 1.466 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.625 -0.261 -2.034 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -3.022 0.584 -3.167 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.281 1.851 -2.730 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -3.176 2.847 -1.993 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -2.437 4.048 -1.627 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -2.070 4.493 -2.468 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -1.618 3.798 -1.075 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 2.466 -0.958 -2.478 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.041 -1.819 -1.474 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.235 -1.510 -0.529 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 2.087 -1.060 -3.641 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.373 0.184 -1.990 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 2.406 2.369 -1.332 0.00 0.00 +0.213 C ATOM 39 N LIG 1 2.550 1.017 -1.100 0.00 0.00 -0.304 N ATOM 40 H LIG 1 1.802 0.570 -0.573 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 2.999 2.975 -2.216 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 1.286 4.513 -0.626 0.00 0.00 +0.013 C ATOM 43 C LIG 1 1.435 3.024 -0.368 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 4.628 -0.362 -1.291 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 5.648 0.704 -0.966 0.00 0.00 -0.045 A ATOM 46 C LIG 1 5.769 1.203 0.340 0.00 0.00 +0.012 A ATOM 47 C LIG 1 6.716 2.192 0.656 0.00 0.00 -0.018 A ATOM 48 C LIG 1 7.558 2.695 -0.361 0.00 0.00 -0.018 A ATOM 49 C LIG 1 8.507 3.681 -0.044 0.00 0.00 +0.008 A ATOM 50 C LIG 1 8.628 4.162 1.260 0.00 0.00 +0.001 A ATOM 51 C LIG 1 7.799 3.668 2.263 0.00 0.00 +0.001 A ATOM 52 C LIG 1 7.427 2.198 -1.666 0.00 0.00 +0.009 A ATOM 53 C LIG 1 6.846 2.692 1.962 0.00 0.00 +0.008 A ATOM 54 C LIG 1 6.482 1.214 -1.966 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16