REMARK Name = BDB043346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 1.386 -0.492 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.597 1.637 -0.505 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.318 0.460 -0.606 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.769 -0.393 -0.484 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.115 2.746 -0.422 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.758 0.406 -0.337 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.166 -1.030 0.113 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -2.732 -2.003 -0.845 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -2.946 -1.667 -1.733 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.593 -1.376 1.516 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -3.163 -0.493 2.485 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -4.061 -0.806 2.686 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.857 -2.842 1.913 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -2.191 -3.343 3.215 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -2.753 -2.700 4.484 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.668 -3.210 3.182 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.518 0.912 -1.589 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -5.061 0.927 -1.514 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.625 1.389 -2.879 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -7.007 2.019 -2.751 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.973 3.270 -1.871 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.909 3.210 -0.773 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.618 1.774 -0.351 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.184 0.480 0.657 0.00 0.00 -0.295 NA ATOM 25 H LIG 1 1.136 1.014 1.524 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.447 -0.293 0.578 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 2.400 -1.252 -0.646 0.00 0.00 +0.233 C ATOM 28 N LIG 1 3.566 -1.482 -1.372 0.00 0.00 -0.296 N ATOM 29 C LIG 1 4.775 -0.651 -1.293 0.00 0.00 +0.136 C ATOM 30 C LIG 1 6.025 -1.399 -1.768 0.00 0.00 +0.179 C ATOM 31 O LIG 1 5.825 -1.976 -3.065 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 4.747 -2.921 -3.021 0.00 0.00 +0.179 C ATOM 33 C LIG 1 3.437 -2.240 -2.620 0.00 0.00 +0.136 C ATOM 34 O LIG 1 1.342 -1.818 -0.951 0.00 0.00 -0.274 OA ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 2.585 -1.144 1.860 0.00 0.00 +0.063 C BRANCH 35 36 ATOM 36 C LIG 1 3.976 -1.693 2.078 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.951 -0.917 2.718 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.246 -1.409 2.890 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.573 -2.685 2.434 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.608 -3.469 1.804 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.315 -2.977 1.626 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 1.735 2.695 -0.367 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 1.698 3.525 -1.659 0.00 0.00 +0.002 C BRANCH 43 45 ATOM 44 C LIG 1 2.257 5.770 -0.578 0.00 0.00 +0.004 C ATOM 45 C LIG 1 2.637 4.734 -1.624 0.00 0.00 -0.003 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18