REMARK Name = BDB044135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.795 0.969 -1.547 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.260 0.559 -0.492 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.312 1.440 -0.341 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.498 2.106 -1.083 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.168 -0.455 0.200 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.465 1.144 0.520 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.576 0.428 -0.297 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -3.854 1.233 -1.455 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -4.580 0.793 -1.952 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.154 -0.983 -0.700 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -4.484 -1.929 -1.424 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -3.878 -2.987 -2.216 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -5.370 -0.986 -2.090 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.399 -2.729 -0.089 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -4.489 -3.448 0.901 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -6.357 -1.785 0.629 0.00 0.00 +0.031 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.942 2.471 1.150 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.071 2.349 2.197 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.713 1.349 3.314 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.458 1.648 4.608 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.094 3.027 5.160 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.738 4.042 4.072 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.449 3.737 2.759 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 3.210 0.433 -1.744 0.00 0.00 +0.237 C ATOM 25 N LIG 1 1.919 0.036 -1.483 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.652 -0.932 -1.657 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.510 1.616 -1.899 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 4.241 -0.714 -1.763 0.00 0.00 +0.190 C BRANCH 28 30 ATOM 29 C LIG 1 5.759 -0.126 -3.602 0.00 0.00 +0.401 C ATOM 30 N LIG 1 5.509 -0.204 -2.269 0.00 0.00 -0.267 N ATOM 31 H LIG 1 5.991 0.480 -1.700 0.00 0.00 +0.153 HD ATOM 32 O LIG 1 5.101 -0.669 -4.477 0.00 0.00 -0.226 OA BRANCH 29 33 ATOM 33 O LIG 1 6.849 0.652 -3.807 0.00 0.00 -0.451 OA BRANCH 33 35 ATOM 34 C LIG 1 8.456 1.659 -5.262 0.00 0.00 +0.048 C ATOM 35 C LIG 1 7.204 0.806 -5.185 0.00 0.00 +0.230 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 30 BRANCH 28 36 ATOM 36 C LIG 1 4.393 -1.331 -0.353 0.00 0.00 +0.145 C ATOM 37 C LIG 1 5.213 -2.620 -0.414 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O LIG 1 5.098 -0.442 0.534 0.00 0.00 -0.370 OA BRANCH 38 39 ATOM 39 C LIG 1 4.251 0.268 1.439 0.00 0.00 +0.195 C BRANCH 39 40 ATOM 40 C LIG 1 3.804 -0.613 2.579 0.00 0.00 -0.022 A ATOM 41 C LIG 1 2.444 -0.890 2.777 0.00 0.00 +0.006 A ATOM 42 C LIG 1 2.036 -1.720 3.823 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.982 -2.278 4.681 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.336 -2.007 4.495 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.745 -1.179 3.448 0.00 0.00 +0.006 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.220 1.045 -2.972 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.409 -0.231 -3.433 0.00 0.00 +0.061 A ATOM 48 N LIG 1 0.138 -1.453 -3.103 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -0.670 -2.351 -3.619 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -1.718 -1.765 -4.271 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -2.493 -2.256 -4.700 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.558 -0.409 -4.174 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20