REMARK Name = BDB039222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.270 -1.192 -1.116 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.175 -1.529 -0.342 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.996 -0.676 -0.447 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.752 -1.239 0.193 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.763 -2.467 0.897 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.588 -2.980 1.467 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.375 -2.291 1.387 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.384 -1.069 0.709 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.596 -0.143 0.424 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -0.013 0.904 -0.257 0.00 0.00 +0.199 A ATOM 11 N LIG 1 1.258 0.664 -0.479 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.041 -3.263 0.984 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.529 -0.541 0.122 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.273 -2.373 0.841 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.259 -0.321 -1.980 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -0.735 1.985 -0.665 0.00 0.00 -0.300 N ATOM 17 C LIG 1 -0.953 3.017 0.361 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -2.183 3.841 -0.021 0.00 0.00 +0.115 C ATOM 19 C LIG 1 -2.298 4.065 -1.539 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -0.945 3.918 -2.229 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -0.305 2.549 -1.963 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 -2.115 5.143 0.732 0.00 0.00 +0.309 C ATOM 23 O LIG 1 -1.649 6.199 0.338 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.620 5.043 1.978 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.519 5.944 2.353 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.523 -1.614 -1.597 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.372 -1.933 -0.816 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.003 -0.289 0.751 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 C LIG 1 -2.775 -1.188 -0.233 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -2.923 -0.554 -1.621 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -4.136 -1.546 0.348 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.418 -2.877 0.692 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.655 -3.224 1.239 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.624 -2.246 1.451 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.359 -0.921 1.114 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.123 -0.571 0.566 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7