REMARK Name = BDB044812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.304 -2.166 0.270 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.420 -1.025 0.784 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -0.943 -1.255 0.713 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.254 -2.208 0.561 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.900 0.013 1.240 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.915 -0.328 1.323 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.160 -0.769 2.788 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.524 0.374 3.763 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.129 -0.224 5.049 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.163 0.798 6.177 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.765 1.287 6.553 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.733 1.084 5.446 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.329 1.307 4.061 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.226 -0.294 0.476 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.257 0.405 1.178 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.083 1.352 0.996 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.994 0.398 -0.887 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.888 1.807 -0.668 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.509 2.199 -1.483 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.053 0.097 -1.962 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.530 0.417 -1.650 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.805 1.917 -1.516 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.415 -0.149 -2.767 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 2.471 -1.576 -0.393 0.00 0.00 -0.294 N ATOM 25 H LIG 1 3.072 -1.010 0.201 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.530 -1.415 -1.756 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.693 -1.902 -2.518 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.748 -0.629 -2.263 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.372 0.099 -3.504 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 2.838 -0.471 -4.158 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 2.709 1.619 -3.333 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.575 2.379 -2.467 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 2.337 2.068 -4.648 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 1.313 1.209 -2.506 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 0.823 2.163 -1.469 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -0.078 3.231 -2.091 0.00 0.00 +0.177 C ATOM 37 O LIG 1 -1.200 2.612 -2.754 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -0.730 1.786 -3.835 0.00 0.00 +0.177 C ATOM 39 C LIG 1 0.188 0.665 -3.324 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.875 -1.635 -2.572 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 6.277 -1.116 -2.326 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.688 0.147 -2.775 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.989 0.598 -2.543 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.902 -0.217 -1.879 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.519 -1.487 -1.457 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.216 -1.935 -1.681 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 1.755 -3.039 1.435 0.00 0.00 +0.337 C ATOM 48 O LIG 1 2.915 -3.188 1.804 0.00 0.00 -0.248 OA BRANCH 47 50 ATOM 49 C LIG 1 0.993 -4.442 3.152 0.00 0.00 +0.280 C ATOM 50 O LIG 1 0.672 -3.650 2.007 0.00 0.00 -0.466 OA ENDBRANCH 47 50 ENDBRANCH 1 47 TORSDOF 19