REMARK Name = BDB058700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.680 1.160 1.968 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.650 1.569 0.504 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.703 1.477 -0.486 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.159 1.848 -1.716 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.870 1.810 -2.922 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.206 1.414 -2.870 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.809 1.086 -1.663 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -5.128 1.356 -4.324 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.875 2.255 -1.477 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.239 2.620 -2.175 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.072 1.123 -0.471 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.611 2.269 -0.128 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.585 2.909 0.353 0.00 0.00 +0.354 C ATOM 14 O LIG 1 1.532 3.282 -0.322 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 0.529 3.180 1.670 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.390 3.615 1.842 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.153 -0.849 1.740 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.717 -0.937 0.829 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.866 0.292 2.467 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.434 0.558 3.527 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -5.527 -1.370 2.282 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.094 -1.907 2.141 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -4.087 -2.986 1.043 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.644 -2.558 3.459 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.425 0.506 2.419 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.164 0.959 3.588 0.00 0.00 +0.329 C ATOM 27 O LIG 1 1.144 0.469 4.136 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 0.054 -0.760 1.859 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.919 -0.603 0.634 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.462 -1.006 -0.627 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.263 -0.828 -1.757 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.528 -0.246 -1.650 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.004 0.119 -0.392 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.205 -0.058 0.742 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.199 -0.114 -2.834 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.316 0.778 -2.873 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.625 0.104 -2.528 0.00 0.00 -0.008 A ATOM 38 C LIG 1 5.857 -1.242 -2.844 0.00 0.00 +0.045 A ATOM 39 C LIG 1 7.081 -1.829 -2.541 0.00 0.00 +0.124 A ATOM 40 F LIG 1 7.288 -3.118 -2.843 0.00 0.00 -0.205 F ATOM 41 C LIG 1 8.095 -1.099 -1.933 0.00 0.00 +0.038 A ATOM 42 C LIG 1 7.884 0.244 -1.627 0.00 0.00 +0.003 A ATOM 43 C LIG 1 6.658 0.844 -1.928 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11