REMARK Name = BDB044373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.378 -1.605 0.980 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.891 -0.820 0.416 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.151 -1.267 1.301 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.612 -1.013 -0.047 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.279 -0.752 -1.205 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.978 -0.317 -0.420 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.040 0.417 0.438 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 4.444 -0.417 1.540 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.186 0.032 1.982 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.521 1.752 1.009 0.00 0.00 +0.107 C BRANCH 10 11 ATOM 11 S LIG 1 3.386 3.089 -0.234 0.00 0.00 -0.123 S BRANCH 11 12 ATOM 12 C LIG 1 5.112 3.405 -0.549 0.00 0.00 +0.008 A ATOM 13 C LIG 1 5.629 3.178 -1.829 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.979 3.417 -2.095 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.816 3.893 -1.086 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.303 4.136 0.187 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.953 3.897 0.455 0.00 0.00 +0.015 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.549 -1.440 -1.322 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 3.844 -3.947 -1.290 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.226 -2.628 -0.608 0.00 0.00 -0.015 C ATOM 21 C LIG 1 5.752 -2.493 -0.609 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -1.737 -1.258 0.532 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -1.999 -1.623 -0.378 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.300 -0.054 0.898 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -1.793 0.688 1.742 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.639 0.292 0.212 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -4.175 1.454 0.913 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.576 1.934 1.577 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -5.482 1.814 0.863 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -6.324 1.263 0.172 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.680 2.862 1.691 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.989 3.473 1.816 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -8.018 2.483 2.373 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -7.444 4.085 0.486 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.795 4.605 2.836 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -3.460 0.582 -1.290 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.605 -0.643 -2.167 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -4.822 -1.338 -2.223 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.954 -2.474 -3.022 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.875 -2.922 -3.781 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.667 -2.228 -3.749 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.535 -1.090 -2.953 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 -0.216 -3.127 1.061 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.991 -3.589 1.806 0.00 0.00 +0.061 A ATOM 45 N LIG 1 1.765 -2.717 2.538 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 2.725 -3.445 3.061 0.00 0.00 +0.196 A ATOM 47 N LIG 1 2.615 -4.754 2.690 0.00 0.00 -0.351 N ATOM 48 H LIG 1 3.240 -5.501 2.961 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 1.513 -4.863 1.888 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18