REMARK Name = BDB032562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -3.237 -0.730 2.234 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -4.244 -1.777 2.229 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -3.302 0.333 3.216 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.164 -0.085 0.587 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -3.472 1.246 0.306 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.385 1.726 -1.009 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -2.961 0.900 -2.061 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -2.666 -0.438 -1.766 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -2.795 -0.935 -0.463 0.00 0.00 +0.151 A BRANCH 7 10 ATOM 10 C LIG 1 -2.842 1.420 -3.432 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.058 2.552 -3.709 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.942 3.047 -5.011 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.611 2.419 -6.058 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.394 1.296 -5.805 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.508 0.801 -4.503 0.00 0.00 +0.008 A ENDBRANCH 7 10 BRANCH 5 16 ATOM 16 O LIG 1 -3.980 2.086 1.259 0.00 0.00 -0.493 OA ATOM 17 C LIG 1 -3.024 3.078 1.641 0.00 0.00 +0.277 C ENDBRANCH 5 16 BRANCH 9 18 ATOM 18 O LIG 1 -2.494 -2.254 -0.230 0.00 0.00 -0.493 OA ATOM 19 C LIG 1 -3.493 -3.112 -0.790 0.00 0.00 +0.277 C ENDBRANCH 9 18 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.772 -1.513 2.450 0.00 0.00 -0.197 N ATOM 21 H LIG 1 -1.850 -2.523 2.407 0.00 0.00 +0.175 HD BRANCH 20 25 ATOM 22 C LIG 1 1.647 -0.660 2.025 0.00 0.00 +0.173 A ATOM 23 O LIG 1 1.021 0.549 1.905 0.00 0.00 -0.353 OA ATOM 24 N LIG 1 -0.343 0.388 2.053 0.00 0.00 -0.061 NA ATOM 25 C LIG 1 -0.537 -0.913 2.265 0.00 0.00 +0.181 A ATOM 26 C LIG 1 0.684 -1.616 2.255 0.00 0.00 +0.098 A BRANCH 22 29 ATOM 27 C LIG 1 5.109 0.469 1.026 0.00 0.00 +0.121 A ATOM 28 C LIG 1 3.724 0.409 1.197 0.00 0.00 +0.061 A ATOM 29 C LIG 1 3.105 -0.650 1.890 0.00 0.00 +0.065 A ATOM 30 C LIG 1 3.920 -1.670 2.426 0.00 0.00 +0.131 A ATOM 31 C LIG 1 5.309 -1.608 2.246 0.00 0.00 +0.050 A ATOM 32 C LIG 1 5.899 -0.546 1.553 0.00 0.00 +0.049 A BRANCH 27 34 ATOM 33 C LIG 1 6.959 1.680 0.150 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.554 1.557 0.329 0.00 0.00 -0.495 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 O LIG 1 3.291 -2.684 3.104 0.00 0.00 -0.494 OA ATOM 36 C LIG 1 4.102 -3.609 3.819 0.00 0.00 +0.277 C ENDBRANCH 30 35 ENDBRANCH 22 29 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 9