REMARK Name = BDB050834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 -0.186 -1.112 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.796 -1.611 -1.136 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -0.936 -2.669 -0.836 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -1.308 -3.843 -0.881 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 0.483 -2.326 -0.401 0.00 0.00 +0.096 C ATOM 6 C LIG 1 1.388 -3.560 -0.319 0.00 0.00 +0.009 C ATOM 7 C LIG 1 2.855 -3.196 -0.069 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.099 -2.665 1.344 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.533 -2.178 1.576 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.884 -0.954 0.723 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.092 -0.202 1.288 0.00 0.00 -0.000 C ATOM 12 C LIG 1 6.381 1.118 0.563 0.00 0.00 -0.000 C ATOM 13 C LIG 1 5.743 2.355 1.213 0.00 0.00 +0.000 C ATOM 14 C LIG 1 4.214 2.415 1.201 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.632 2.639 -0.197 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.125 2.369 -0.234 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.470 3.025 -1.454 0.00 0.00 +0.019 C ATOM 18 C LIG 1 0.031 2.549 -1.653 0.00 0.00 +0.104 C ATOM 19 N LIG 1 -0.022 1.408 -2.550 0.00 0.00 -0.313 N ATOM 20 H LIG 1 0.333 1.542 -3.491 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -0.694 0.222 -2.443 0.00 0.00 +0.238 C ATOM 22 O LIG 1 -0.639 -0.541 -3.413 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 24 ATOM 23 CA LIG 1 -3.400 1.522 -1.253 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -2.480 0.708 -0.585 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -2.764 0.840 0.827 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.822 1.730 0.971 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -4.366 2.080 2.213 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -3.802 1.493 3.348 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -2.744 0.596 3.248 0.00 0.00 +0.021 A ATOM 30 CL LIG 1 -4.433 1.890 4.901 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -2.215 0.263 1.994 0.00 0.00 +0.012 A ATOM 32 N LIG 1 -4.174 2.132 -0.288 0.00 0.00 -0.349 N ATOM 33 H LIG 1 -4.928 2.772 -0.506 0.00 0.00 +0.166 HD BRANCH 23 35 ATOM 34 O LIG 1 -3.105 1.230 -3.613 0.00 0.00 -0.243 OA ATOM 35 C LIG 1 -3.632 1.758 -2.652 0.00 0.00 +0.354 C BRANCH 35 36 ATOM 36 OXT LIG 1 -4.589 2.695 -2.827 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -4.661 2.754 -3.804 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 1 24 BRANCH 2 38 ATOM 38 C LIG 1 -3.045 -1.963 -1.821 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.262 -1.921 -0.920 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -4.251 -2.510 0.355 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.374 -2.430 1.178 0.00 0.00 +0.162 A ATOM 42 F LIG 1 -5.332 -2.980 2.399 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -6.523 -1.786 0.744 0.00 0.00 +0.193 A ATOM 44 F LIG 1 -7.597 -1.704 1.542 0.00 0.00 -0.199 F ATOM 45 C LIG 1 -6.555 -1.232 -0.527 0.00 0.00 +0.162 A ATOM 46 F LIG 1 -7.658 -0.609 -0.964 0.00 0.00 -0.202 F ATOM 47 C LIG 1 -5.443 -1.305 -1.364 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 5