REMARK Name = BDB058729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.102 -0.923 0.853 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.352 -1.515 0.202 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.827 -1.320 -1.148 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.977 -2.101 -1.304 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -5.713 -2.161 -2.497 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.256 -1.396 -3.575 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.113 -0.604 -3.466 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.122 -1.432 -5.069 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.190 -2.752 -0.114 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -5.939 -3.409 0.071 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.398 -0.552 -2.258 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.275 -2.358 0.835 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -4.338 -2.807 2.203 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.778 -2.332 3.179 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -5.186 -3.849 2.327 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.074 -4.089 3.267 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.266 1.288 0.856 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.074 0.727 1.129 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.041 0.636 0.769 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -0.975 1.246 0.696 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -4.952 3.042 0.799 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -3.441 2.748 0.881 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.886 3.336 2.193 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -2.765 3.419 -0.330 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.913 -1.657 0.376 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.635 -2.908 0.895 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.246 -3.482 1.780 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.213 -1.235 -0.831 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.280 -1.036 -0.653 0.00 0.00 -0.030 A ATOM 30 C LIG 1 2.154 -1.308 -1.719 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.526 -1.056 -1.601 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.051 -0.521 -0.426 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.191 -0.257 0.643 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.816 -0.503 0.524 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 5.394 -0.277 -0.453 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.973 0.318 0.713 0.00 0.00 +0.267 C BRANCH 36 37 ATOM 37 C LIG 1 7.403 0.687 0.416 0.00 0.00 +0.025 A ATOM 38 C LIG 1 8.438 0.266 1.255 0.00 0.00 +0.130 A ATOM 39 F LIG 1 8.168 -0.498 2.323 0.00 0.00 -0.205 F ATOM 40 C LIG 1 9.761 0.625 1.010 0.00 0.00 +0.039 A ATOM 41 C LIG 1 10.070 1.428 -0.091 0.00 0.00 +0.003 A ATOM 42 C LIG 1 9.049 1.868 -0.932 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.722 1.502 -0.680 0.00 0.00 +0.010 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11