REMARK Name = BDB050842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.962 0.221 -0.680 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -1.081 -0.680 0.502 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.054 -1.842 0.488 0.00 0.00 +0.238 C ATOM 4 O LIG 1 0.102 -2.591 1.452 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.678 -1.982 -0.680 0.00 0.00 -0.313 N ATOM 6 H LIG 1 0.591 -1.239 -1.365 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 1.902 -2.759 -0.692 0.00 0.00 +0.104 C ATOM 8 C LIG 1 3.048 -1.891 -0.183 0.00 0.00 +0.019 C ATOM 9 C LIG 1 4.351 -2.661 0.004 0.00 0.00 +0.002 C ATOM 10 C LIG 1 5.530 -1.729 0.311 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.352 -0.917 1.601 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.539 -0.002 1.906 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.725 1.172 0.937 0.00 0.00 -0.000 C ATOM 14 C LIG 1 6.040 2.478 1.354 0.00 0.00 +0.000 C ATOM 15 C LIG 1 4.512 2.550 1.250 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.962 2.217 -0.140 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.713 3.018 -0.527 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.519 2.947 0.431 0.00 0.00 +0.009 C ATOM 19 C LIG 1 0.779 1.606 0.498 0.00 0.00 +0.096 C ATOM 20 C LIG 1 -0.089 1.312 -0.726 0.00 0.00 +0.217 C ATOM 21 O LIG 1 0.018 1.995 -1.746 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -2.506 -1.138 0.746 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -3.137 -2.364 0.325 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.477 -2.291 0.704 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.410 -3.297 0.419 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -4.955 -4.423 -0.267 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -3.627 -4.540 -0.658 0.00 0.00 +0.021 A ATOM 28 CL LIG 1 -6.064 -5.687 -0.640 0.00 0.00 -0.083 Cl ATOM 29 N LIG 1 -4.656 -1.086 1.333 0.00 0.00 -0.349 N ATOM 30 H LIG 1 -5.558 -0.729 1.621 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.712 -3.517 -0.373 0.00 0.00 +0.012 A ATOM 32 CA LIG 1 -3.467 -0.404 1.449 0.00 0.00 +0.131 A BRANCH 32 33 ATOM 33 C LIG 1 -3.321 0.881 2.095 0.00 0.00 +0.354 C ATOM 34 O LIG 1 -2.521 1.752 1.791 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -4.163 1.015 3.148 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -4.520 0.168 3.468 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 2 22 BRANCH 1 37 ATOM 37 C LIG 1 -1.746 -0.069 -1.895 0.00 0.00 +0.144 C BRANCH 37 41 ATOM 38 C LIG 1 -5.797 1.486 -1.890 0.00 0.00 +0.120 A ATOM 39 C LIG 1 -4.739 2.295 -1.480 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -3.429 1.802 -1.490 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.155 0.488 -1.892 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -4.222 -0.307 -2.334 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -5.529 0.186 -2.321 0.00 0.00 +0.046 A BRANCH 38 45 ATOM 44 C LIG 1 -7.423 3.192 -1.603 0.00 0.00 +0.277 C ATOM 45 O LIG 1 -7.118 1.837 -1.912 0.00 0.00 -0.495 OA ENDBRANCH 38 45 ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 6