REMARK Name = BDB056367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 1.629 -1.242 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.616 0.803 0.049 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.399 1.281 1.169 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.177 -0.474 -0.103 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.404 -1.561 -0.699 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.834 -1.358 -1.372 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.608 -2.453 -1.800 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.176 -3.757 -1.593 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.046 -3.978 -0.978 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.276 -0.060 -1.744 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.550 0.470 -1.530 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.885 1.586 -1.930 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.822 -2.896 -0.544 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.241 0.797 -2.319 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.532 -0.256 -0.691 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.211 -0.645 0.617 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.163 -1.306 1.395 0.00 0.00 +0.027 A ATOM 18 C LIG 1 5.437 -1.544 0.869 0.00 0.00 +0.088 A ATOM 19 C LIG 1 5.768 -1.142 -0.429 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.814 -0.482 -1.206 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 S LIG 1 6.642 -2.406 1.854 0.00 0.00 -0.006 S ATOM 22 O LIG 1 5.917 -3.223 2.807 0.00 0.00 -0.170 OA ATOM 23 O LIG 1 7.601 -3.000 0.942 0.00 0.00 -0.170 OA ATOM 24 C LIG 1 7.453 -1.101 2.741 0.00 0.00 +0.200 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 -0.238 3.979 -0.478 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.358 2.833 -0.954 0.00 0.00 -0.301 N ATOM 27 H LIG 1 1.366 2.727 -0.866 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -1.459 4.123 -0.420 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 0.762 5.062 -0.018 0.00 0.00 +0.137 C ATOM 30 C LIG 1 1.258 4.714 1.383 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -0.058 6.940 -1.323 0.00 0.00 +0.101 C ATOM 32 N LIG 1 0.119 6.395 0.019 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -0.809 6.266 0.434 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -2.203 -0.784 0.911 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.540 -1.269 0.362 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.227 -2.392 0.928 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -5.448 -2.819 0.334 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -6.140 -3.932 0.839 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -5.655 -4.631 1.938 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -4.479 -4.231 2.553 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -6.604 -6.123 2.601 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -5.978 -2.129 -0.762 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.343 -1.001 -1.264 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -3.779 -3.127 2.055 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -4.159 -0.556 -0.684 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -3.575 0.578 -1.187 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -4.295 1.743 -0.767 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8