REMARK Name = BDB034944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.531 0.053 -0.139 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -0.979 -0.767 -1.126 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.400 -0.987 -1.175 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.247 -0.340 -0.270 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.693 0.472 0.723 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.688 0.684 0.779 0.00 0.00 +0.026 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.945 0.307 -0.185 0.00 0.00 -0.196 N BRANCH 7 8 ATOM 8 S LIG 1 -3.815 0.183 1.268 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -4.020 1.540 1.746 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.236 -0.835 2.113 0.00 0.00 -0.150 OA BRANCH 8 14 ATOM 11 C LIG 1 -7.827 -1.441 -0.194 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -6.651 -2.178 -0.373 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -5.426 -1.687 0.081 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.383 -0.443 0.714 0.00 0.00 +0.109 A ATOM 15 C LIG 1 -6.550 0.300 0.908 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -7.772 -0.202 0.450 0.00 0.00 +0.047 A BRANCH 11 18 ATOM 17 C LIG 1 -10.186 -1.361 -0.494 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -8.952 -2.040 -0.690 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 8 14 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -3.424 1.299 -1.186 0.00 0.00 +0.209 C BRANCH 19 20 ATOM 20 C LIG 1 -2.842 2.654 -1.020 0.00 0.00 +0.168 A ATOM 21 N LIG 1 -2.965 3.411 0.111 0.00 0.00 -0.241 N ATOM 22 H LIG 1 -3.402 3.177 1.000 0.00 0.00 +0.192 HD ATOM 23 N LIG 1 -2.367 4.596 -0.062 0.00 0.00 -0.047 NA ATOM 24 N LIG 1 -1.882 4.561 -1.295 0.00 0.00 -0.023 NA ATOM 25 N LIG 1 -2.173 3.365 -1.906 0.00 0.00 -0.112 NA ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 N LIG 1 2.669 -0.598 -0.218 0.00 0.00 -0.196 N BRANCH 26 27 ATOM 27 S LIG 1 3.471 -0.535 -1.730 0.00 0.00 +0.075 S ATOM 28 O LIG 1 3.001 0.599 -2.493 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 3.479 -1.874 -2.284 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 5.129 -0.145 -1.209 0.00 0.00 +0.109 A ATOM 31 C LIG 1 5.387 1.127 -0.694 0.00 0.00 +0.032 A ATOM 32 C LIG 1 6.670 1.429 -0.238 0.00 0.00 +0.047 A ATOM 33 C LIG 1 7.694 0.478 -0.306 0.00 0.00 +0.120 A ATOM 34 C LIG 1 7.428 -0.785 -0.842 0.00 0.00 +0.047 A ATOM 35 C LIG 1 6.144 -1.099 -1.300 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 8.896 0.904 0.185 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 9.999 0.014 0.063 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 3.049 -1.759 0.640 0.00 0.00 +0.209 C BRANCH 38 39 ATOM 39 C LIG 1 3.321 -1.292 2.021 0.00 0.00 +0.168 A ATOM 40 N LIG 1 4.396 -0.525 2.368 0.00 0.00 -0.241 N ATOM 41 H LIG 1 5.146 -0.145 1.802 0.00 0.00 +0.192 HD ATOM 42 N LIG 1 4.377 -0.281 3.684 0.00 0.00 -0.047 NA ATOM 43 N LIG 1 3.293 -0.895 4.135 0.00 0.00 -0.023 NA ATOM 44 N LIG 1 2.628 -1.531 3.115 0.00 0.00 -0.112 NA ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 4 26 TORSDOF 12