REMARK Name = BDB026758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.053 0.699 0.153 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.864 -0.566 -0.584 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.520 -1.239 -0.332 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.553 -0.290 -0.630 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.468 0.888 0.164 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.064 1.533 0.329 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.055 2.711 0.670 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.001 -1.580 -0.492 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.650 -1.883 0.715 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.670 -2.838 0.761 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.049 -3.504 -0.401 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.304 -4.679 -0.344 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.417 -3.223 -1.608 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.398 -2.268 -1.654 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.830 -1.945 0.983 0.00 0.00 -0.017 A ATOM 16 C LIG 1 1.662 -3.080 0.953 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.002 -3.760 2.125 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.523 -3.305 3.349 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.939 -4.136 4.796 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.715 -2.174 3.408 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.376 -1.495 2.233 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.374 1.386 0.086 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -2.792 1.974 1.447 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -3.675 2.797 1.641 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.176 1.406 2.510 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -2.542 1.908 3.269 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.444 2.428 -1.049 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -3.907 3.606 -2.733 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.861 2.577 -1.614 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.429 1.933 -0.437 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 C LIG 1 3.881 1.486 -0.405 0.00 0.00 -0.027 A ATOM 32 C LIG 1 4.483 0.781 -1.467 0.00 0.00 +0.055 A ATOM 33 C LIG 1 5.822 0.377 -1.365 0.00 0.00 +0.019 A ATOM 34 C LIG 1 6.564 0.662 -0.219 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.974 1.353 0.834 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.643 1.761 0.745 0.00 0.00 +0.005 A BRANCH 32 37 ATOM 37 C LIG 1 3.765 0.457 -2.670 0.00 0.00 +0.099 C ATOM 38 N LIG 1 3.193 0.199 -3.648 0.00 0.00 -0.191 NA ENDBRANCH 32 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10