REMARK Name = BDB063126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.866 -1.664 0.578 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.520 -1.667 -0.726 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.212 -1.821 -1.050 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -0.802 -1.934 -0.115 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -0.447 -1.950 1.231 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.898 -1.810 1.577 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.195 -2.103 -0.571 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -3.218 -1.455 0.128 0.00 0.00 -0.294 N ATOM 9 C LIG 1 -3.052 -0.074 0.632 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -3.572 0.942 -0.407 0.00 0.00 +0.130 C ATOM 11 N LIG 1 -4.945 0.607 -0.789 0.00 0.00 -0.264 N ATOM 12 C LIG 1 -5.983 1.277 -0.161 0.00 0.00 +0.403 C ATOM 13 O LIG 1 -5.816 2.256 0.554 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -5.101 -0.754 -1.323 0.00 0.00 +0.130 C ATOM 15 C LIG 1 -4.599 -1.767 -0.278 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -2.403 -2.835 -1.536 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 O LIG 1 -7.188 0.712 -0.421 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.410 1.257 0.139 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -8.666 2.683 -0.359 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.406 1.174 1.669 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -9.523 0.343 -0.398 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 3.202 -1.527 0.984 0.00 0.00 -0.268 N ATOM 23 H LIG 1 3.330 -0.797 1.669 0.00 0.00 +0.156 HD BRANCH 22 28 ATOM 24 C LIG 1 7.880 -1.411 -2.121 0.00 0.00 +0.047 C ATOM 25 C LIG 1 6.644 -1.423 -1.284 0.00 0.00 -0.006 A ATOM 26 C LIG 1 6.456 -0.650 -0.148 0.00 0.00 +0.079 A ATOM 27 N LIG 1 5.321 -0.705 0.590 0.00 0.00 -0.214 NA ATOM 28 C LIG 1 4.331 -1.507 0.168 0.00 0.00 +0.221 A ATOM 29 N LIG 1 4.431 -2.287 -0.914 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.572 -2.221 -1.620 0.00 0.00 +0.120 A BRANCH 26 31 ATOM 31 C LIG 1 7.460 0.287 0.379 0.00 0.00 +0.003 A ATOM 32 C LIG 1 7.897 1.389 -0.379 0.00 0.00 +0.039 A ATOM 33 C LIG 1 8.860 2.282 0.135 0.00 0.00 +0.079 A ATOM 34 C LIG 1 9.367 2.061 1.417 0.00 0.00 +0.039 A ATOM 35 S LIG 1 10.515 3.292 1.787 0.00 0.00 -0.075 S ATOM 36 C LIG 1 10.243 3.993 0.249 0.00 0.00 +0.157 A ATOM 37 C LIG 1 8.942 0.981 2.204 0.00 0.00 +0.018 A ATOM 38 N LIG 1 9.370 3.389 -0.524 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 7.986 0.110 1.667 0.00 0.00 +0.011 A ENDBRANCH 26 31 ENDBRANCH 22 28 ENDBRANCH 1 22 TORSDOF 6