REMARK Name = BDB047553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.931 0.465 2.292 0.00 0.00 +0.252 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.139 1.285 1.430 0.00 0.00 -0.490 OA BRANCH 2 7 ATOM 3 C LIG 1 4.764 -0.681 -0.562 0.00 0.00 +0.033 C ATOM 4 C LIG 1 3.501 -0.009 -0.084 0.00 0.00 -0.040 A ATOM 5 C LIG 1 2.784 -0.864 0.763 0.00 0.00 -0.040 A ATOM 6 C LIG 1 1.557 -0.495 1.299 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.045 0.765 0.984 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.766 1.619 0.132 0.00 0.00 +0.046 A ATOM 9 C LIG 1 3.490 -2.172 0.932 0.00 0.00 +0.036 C ATOM 10 C LIG 1 2.993 1.235 -0.415 0.00 0.00 +0.008 A ATOM 11 C LIG 1 4.914 -1.802 0.492 0.00 0.00 +0.013 C BRANCH 3 12 ATOM 12 C LIG 1 5.999 0.211 -0.785 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 13 C LIG 1 7.208 -1.362 -2.402 0.00 0.00 +0.004 C ATOM 14 C LIG 1 7.290 -0.566 -1.107 0.00 0.00 +0.012 C ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 6.258 1.183 0.348 0.00 0.00 +0.308 C ATOM 16 O LIG 1 6.061 2.387 0.308 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 6.767 0.622 1.459 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 6.842 1.374 2.083 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -2.219 1.206 2.661 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 N LIG 1 -3.144 1.296 1.532 0.00 0.00 -0.225 N ATOM 21 C LIG 1 -3.213 2.466 0.782 0.00 0.00 +0.275 A ATOM 22 O LIG 1 -2.601 3.499 1.043 0.00 0.00 -0.266 OA ATOM 23 C LIG 1 -4.116 2.444 -0.383 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -4.818 1.284 -0.688 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -5.718 1.282 -1.763 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -5.884 2.432 -2.541 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.162 3.586 -2.246 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.584 0.108 0.178 0.00 0.00 +0.099 A ATOM 29 C LIG 1 -4.281 3.596 -1.166 0.00 0.00 +0.014 A ATOM 30 N LIG 1 -3.812 0.137 1.221 0.00 0.00 -0.167 NA BRANCH 28 31 ATOM 31 C LIG 1 -5.241 -1.183 -0.127 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -6.201 -1.681 0.757 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -6.818 -2.901 0.482 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.466 -3.621 -0.662 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.490 -3.128 -1.531 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.869 -1.908 -1.263 0.00 0.00 +0.010 A ENDBRANCH 28 31 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 9