REMARK Name = BDB044394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.448 -0.840 2.193 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.741 -1.494 3.537 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.955 -1.365 2.085 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.635 -2.324 2.025 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.012 -0.359 2.124 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.308 0.835 2.109 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -3.385 -1.085 1.997 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 -3.829 -0.407 0.662 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 O LIG 1 -5.259 -0.305 0.640 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 -5.502 0.399 1.269 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -3.338 -1.114 -0.612 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 S LIG 1 -3.279 -0.024 -2.091 0.00 0.00 -0.155 S BRANCH 12 13 ATOM 13 C LIG 1 -5.053 0.244 -2.407 0.00 0.00 +0.047 C ATOM 14 C LIG 1 -5.256 1.028 -3.702 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.734 0.820 -4.001 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -7.057 -0.584 -3.493 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.850 -1.032 -2.667 0.00 0.00 +0.014 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 -4.240 -2.276 2.493 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 -5.470 -4.444 2.230 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.493 -3.471 1.554 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -3.224 -4.230 1.170 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 1.305 0.316 1.972 0.00 0.00 -0.303 N ATOM 23 H LIG 1 0.873 1.228 2.092 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 2.568 0.195 1.441 0.00 0.00 +0.234 C ATOM 25 O LIG 1 3.084 -0.901 1.221 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 3.296 1.526 1.171 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 4.666 1.224 0.785 0.00 0.00 -0.269 N ATOM 28 H LIG 1 4.873 0.298 0.426 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 5.680 2.120 0.863 0.00 0.00 +0.401 C ATOM 30 O LIG 1 5.565 3.260 1.282 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 6.808 1.547 0.392 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 8.048 2.297 0.323 0.00 0.00 +0.107 C ATOM 33 C LIG 1 9.068 1.312 -0.268 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.920 3.494 -0.627 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.524 2.720 1.717 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 2.563 2.412 0.146 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 2.308 1.762 -1.196 0.00 0.00 -0.045 A ATOM 38 C LIG 1 3.329 1.679 -2.154 0.00 0.00 +0.004 A ATOM 39 C LIG 1 3.096 1.069 -3.388 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.841 0.543 -3.680 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.816 0.627 -2.740 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.047 1.233 -1.504 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 16