REMARK Name = BDB057277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.996 0.170 1.968 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.842 -0.374 2.501 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.133 -1.309 1.927 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.739 -1.990 3.160 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.761 -0.861 4.184 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.538 -0.120 3.904 0.00 0.00 +0.109 C ATOM 7 O LIG 1 2.722 0.879 2.675 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.268 -0.634 1.127 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.996 -1.508 0.353 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.840 -2.511 0.405 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.531 0.562 1.189 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.180 -1.081 -0.398 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -4.033 -2.348 -0.588 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -3.574 -3.482 -0.441 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -5.342 -2.168 -0.922 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -5.899 -2.994 -1.101 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -5.700 -1.280 -1.256 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -2.783 -0.456 -1.746 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -3.908 0.290 -2.421 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -4.380 1.497 -1.884 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.438 2.174 -2.491 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.036 1.653 -3.638 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.568 0.459 -4.185 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.505 -0.217 -3.584 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 2.405 -0.079 0.495 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 3.050 -1.996 -0.935 0.00 0.00 +0.230 C ATOM 27 N LIG 1 2.440 -1.520 0.209 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.543 -2.117 1.020 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 3.532 -1.253 -1.789 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 3.165 -3.534 -1.050 0.00 0.00 +0.137 C ATOM 31 C LIG 1 2.054 -4.318 -0.352 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 4.913 -3.794 0.689 0.00 0.00 +0.101 C ATOM 33 N LIG 1 4.524 -3.992 -0.698 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 5.184 -3.488 -1.300 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 1.543 0.726 -0.494 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 1.770 2.218 -0.400 0.00 0.00 -0.045 A ATOM 37 C LIG 1 0.887 3.031 0.326 0.00 0.00 +0.005 A ATOM 38 C LIG 1 1.107 4.405 0.421 0.00 0.00 +0.030 A ATOM 39 C LIG 1 2.214 4.969 -0.217 0.00 0.00 +0.117 A ATOM 40 C LIG 1 3.109 4.173 -0.936 0.00 0.00 +0.030 A ATOM 41 C LIG 1 2.884 2.799 -1.026 0.00 0.00 +0.005 A BRANCH 39 42 ATOM 42 S LIG 1 2.503 6.706 -0.083 0.00 0.00 +0.110 S ATOM 43 O LIG 1 2.052 7.154 1.218 0.00 0.00 -0.142 OA ATOM 44 O LIG 1 2.034 7.332 -1.299 0.00 0.00 -0.142 OA BRANCH 42 45 ATOM 45 O LIG 1 4.109 6.869 -0.061 0.00 0.00 -0.250 OA ATOM 46 H LIG 1 4.312 7.778 0.244 0.00 0.00 +0.245 HD ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 13