REMARK Name = BDB006327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.246 2.058 -3.137 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.085 0.957 -2.189 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.597 0.652 -0.971 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.041 -0.446 -0.390 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.386 -0.988 0.836 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.490 -0.409 1.473 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.156 0.677 0.902 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.085 -0.800 -1.230 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.707 1.221 -0.310 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.113 0.036 -2.331 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.122 -0.089 -3.422 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.335 1.307 1.558 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.120 0.473 2.328 0.00 0.00 -0.307 N ATOM 14 H LIG 1 3.999 -0.525 2.235 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.584 2.493 1.375 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.366 0.931 2.900 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 6.538 0.498 2.053 0.00 0.00 -0.030 A ATOM 18 C LIG 1 7.317 -0.609 2.421 0.00 0.00 +0.007 A ATOM 19 C LIG 1 8.386 -1.018 1.621 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.677 -0.318 0.448 0.00 0.00 +0.105 A ATOM 21 C LIG 1 7.900 0.774 0.056 0.00 0.00 +0.029 A ATOM 22 C LIG 1 6.836 1.181 0.862 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 S LIG 1 10.029 -0.847 -0.569 0.00 0.00 +0.056 S ATOM 24 O LIG 1 9.836 -0.324 -1.902 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 10.278 -2.244 -0.310 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 11.305 0.037 0.086 0.00 0.00 -0.204 NA ATOM 27 H LIG 1 11.650 0.688 -0.622 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 11.057 0.516 0.952 0.00 0.00 +0.144 HD ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -1.986 -1.931 -1.006 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.364 -1.513 -0.551 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.498 -2.037 -1.187 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.782 -1.678 -0.768 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.969 -0.792 0.303 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.835 -0.284 0.950 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.549 -0.641 0.531 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -7.322 -0.417 0.743 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -8.196 0.368 -0.035 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -9.508 0.628 0.393 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -9.954 0.138 1.619 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.096 -0.617 2.414 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.797 -0.894 1.979 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -7.800 0.945 -1.333 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -8.421 0.846 -2.374 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.693 1.696 -1.222 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -6.529 2.035 -2.126 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 10