REMARK Name = BDB008086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.628 0.374 0.971 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.617 -0.443 2.242 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.393 -1.625 2.521 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.062 -2.051 3.807 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.637 -3.178 4.410 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.579 -3.894 3.667 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.928 -3.508 2.377 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.318 -5.285 4.364 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.121 -1.179 4.288 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.677 -1.237 5.196 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.340 -2.379 1.793 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.823 -0.204 3.365 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 0.153 0.824 3.607 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.466 1.768 2.898 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 0.742 0.645 4.811 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.392 1.378 4.849 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.070 0.863 0.649 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -3.614 0.309 -0.492 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.959 -0.213 -1.070 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -3.682 1.666 1.350 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.871 0.756 -1.027 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -5.269 -0.072 -2.218 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -4.949 0.345 -3.517 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.303 -0.436 -4.619 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.970 -1.645 -4.431 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.281 -2.075 -3.144 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.929 -1.295 -2.041 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 28 ATOM 28 N LIG 1 -1.095 -0.466 -0.149 0.00 0.00 -0.291 NA ATOM 29 H LIG 1 -0.697 -1.308 0.286 0.00 0.00 +0.124 HD BRANCH 28 30 ATOM 30 C LIG 1 0.044 0.165 -0.883 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 1.302 0.164 0.044 0.00 0.00 +0.230 C ATOM 32 N LIG 1 2.269 1.111 -0.208 0.00 0.00 -0.313 N ATOM 33 H LIG 1 2.054 1.892 -0.812 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.445 -0.694 0.917 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 3.415 1.274 0.675 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 4.458 0.149 0.528 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 5.676 0.405 1.317 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 6.575 1.402 0.695 0.00 0.00 +0.112 C ATOM 39 C LIG 1 7.810 0.785 0.013 0.00 0.00 +0.175 C ATOM 40 O LIG 1 8.621 0.011 0.907 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 7.865 -0.612 1.955 0.00 0.00 +0.175 C ATOM 42 C LIG 1 6.399 -0.861 1.572 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 -0.346 1.529 -1.494 0.00 0.00 +0.031 C BRANCH 43 45 ATOM 44 C LIG 1 -0.400 0.984 -3.978 0.00 0.00 +0.007 C ATOM 45 C LIG 1 0.297 1.789 -2.875 0.00 0.00 -0.015 C ATOM 46 C LIG 1 0.228 3.281 -3.211 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 14