REMARK Name = BDB055499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.371 -0.773 -3.008 0.00 0.00 +0.061 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.766 0.976 -0.591 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -0.482 1.593 -0.688 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.495 1.040 -1.475 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.274 -0.147 -2.178 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -0.020 -0.766 -2.080 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.995 -0.206 -1.295 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 1.667 1.625 0.206 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 2.893 0.943 0.485 0.00 0.00 +0.248 C BRANCH 9 10 ATOM 10 C LIG 1 3.703 1.794 1.471 0.00 0.00 +0.150 C BRANCH 10 12 ATOM 11 C LIG 1 4.667 0.175 3.111 0.00 0.00 +0.134 C ATOM 12 N LIG 1 4.873 1.091 2.003 0.00 0.00 -0.285 N BRANCH 12 13 ATOM 13 C LIG 1 5.927 0.903 1.174 0.00 0.00 +0.291 A ATOM 14 O LIG 1 6.920 0.056 1.596 0.00 0.00 -0.424 OA ATOM 15 C LIG 1 7.825 0.067 0.576 0.00 0.00 +0.157 A ATOM 16 C LIG 1 7.338 0.909 -0.408 0.00 0.00 +0.111 A ATOM 17 C LIG 1 8.089 1.093 -1.576 0.00 0.00 +0.031 A ATOM 18 C LIG 1 9.309 0.409 -1.691 0.00 0.00 +0.002 A ATOM 19 C LIG 1 9.767 -0.435 -0.669 0.00 0.00 +0.004 A ATOM 20 C LIG 1 9.026 -0.628 0.503 0.00 0.00 +0.048 A ATOM 21 N LIG 1 6.132 1.429 -0.017 0.00 0.00 -0.195 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -3.188 -1.815 -2.229 0.00 0.00 +0.164 C BRANCH 22 23 ATOM 23 C LIG 1 -3.879 -2.795 -3.159 0.00 0.00 +0.318 C ATOM 24 O LIG 1 -4.122 -3.965 -2.901 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.289 -2.269 -4.330 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.769 -3.002 -4.772 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 S LIG 1 -4.499 -1.025 -1.194 0.00 0.00 -0.109 S BRANCH 27 28 ATOM 28 C LIG 1 -4.085 -1.651 0.433 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.834 -0.813 1.534 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -3.451 -1.356 2.771 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.368 -2.737 2.936 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.664 -3.578 1.867 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.021 -3.040 0.627 0.00 0.00 +0.015 A BRANCH 29 34 ATOM 34 C LIG 1 -3.928 0.664 1.478 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -2.937 1.327 1.774 0.00 0.00 -0.287 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.207 1.348 1.145 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -5.153 2.672 0.691 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -6.329 3.357 0.379 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.563 2.724 0.525 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.624 1.411 0.991 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.450 0.722 1.305 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 13