REMARK Name = BDB017541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.265 1.431 -0.776 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.344 0.415 -1.142 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.044 0.696 -1.081 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.961 -0.306 -1.467 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.532 -1.564 -1.889 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.174 -1.848 -1.934 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.456 1.970 -0.631 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.539 2.971 -0.313 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.751 -0.870 -1.567 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.822 2.700 -0.382 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.682 1.163 -0.866 0.00 0.00 -0.191 N BRANCH 11 12 ATOM 12 S LIG 1 -3.486 1.164 0.648 0.00 0.00 +0.082 S ATOM 13 O LIG 1 -2.663 0.480 1.629 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.876 2.534 0.930 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -7.204 -1.464 0.028 0.00 0.00 +0.127 A ATOM 16 C LIG 1 -5.960 -2.041 0.254 0.00 0.00 +0.093 A ATOM 17 C LIG 1 -4.830 -1.230 0.434 0.00 0.00 +0.154 A ATOM 18 C LIG 1 -4.933 0.167 0.358 0.00 0.00 +0.192 A ATOM 19 C LIG 1 -6.185 0.752 0.120 0.00 0.00 +0.154 A ATOM 20 C LIG 1 -7.308 -0.072 -0.042 0.00 0.00 +0.093 A BRANCH 17 21 ATOM 21 O LIG 1 -3.611 -1.844 0.557 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -3.482 -2.521 1.809 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 15 24 ATOM 23 C LIG 1 -8.323 -3.555 -0.145 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -8.380 -2.134 -0.164 0.00 0.00 -0.495 OA ENDBRANCH 15 24 BRANCH 19 25 ATOM 25 O LIG 1 -6.262 2.104 -0.064 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -7.459 2.732 0.389 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.381 1.870 -1.975 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 -4.291 0.950 -2.754 0.00 0.00 +0.324 C ATOM 29 O LIG 1 -4.318 -0.270 -2.737 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.127 1.625 -3.573 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 -5.647 0.916 -4.009 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 1 11 BRANCH 7 32 ATOM 32 O LIG 1 2.793 2.276 -0.531 0.00 0.00 -0.472 OA BRANCH 32 33 ATOM 33 C LIG 1 3.288 2.008 0.795 0.00 0.00 +0.311 C BRANCH 33 34 ATOM 34 C LIG 1 4.624 1.292 0.656 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.625 1.786 -0.191 0.00 0.00 +0.011 A ATOM 36 C LIG 1 6.846 1.118 -0.307 0.00 0.00 +0.046 A ATOM 37 C LIG 1 7.097 -0.047 0.421 0.00 0.00 +0.121 A ATOM 38 C LIG 1 6.104 -0.546 1.264 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.878 0.120 1.382 0.00 0.00 +0.011 A BRANCH 37 40 ATOM 40 O LIG 1 8.329 -0.595 0.204 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 8.768 -1.679 1.028 0.00 0.00 +0.167 C ATOM 42 C LIG 1 8.362 -3.008 0.399 0.00 0.00 +0.051 C ATOM 43 C LIG 1 10.290 -1.581 1.106 0.00 0.00 +0.051 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 C LIG 1 3.436 3.306 1.602 0.00 0.00 +0.351 C ATOM 45 O LIG 1 3.249 4.450 1.214 0.00 0.00 -0.246 OA BRANCH 44 46 ATOM 46 O LIG 1 3.788 3.094 2.892 0.00 0.00 -0.478 OA ATOM 47 H LIG 1 3.849 3.997 3.268 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 33 44 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 16