REMARK Name = BDB039052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.666 -0.971 -1.228 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.543 -1.438 -0.568 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.461 -0.487 -0.339 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.165 -1.107 0.118 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.051 -2.491 0.383 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.833 -3.041 0.805 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.300 -2.246 0.998 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.178 -0.878 0.736 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -1.065 0.180 0.784 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.354 1.337 0.515 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.890 1.048 0.188 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.237 -3.394 0.154 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.021 -0.308 0.323 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.556 -2.633 0.265 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.744 0.133 -1.755 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.896 2.740 0.605 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.410 3.413 1.898 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -0.902 4.856 1.999 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -0.512 5.671 0.770 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.984 5.007 -0.520 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.486 3.567 -0.625 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.859 -1.429 -1.911 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.685 -1.875 -1.231 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -2.468 0.087 1.164 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 C LIG 1 -3.493 -0.182 0.018 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -3.317 0.838 -1.134 0.00 0.00 +0.030 C BRANCH 25 27 ATOM 27 C LIG 1 -3.403 -1.644 -0.464 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -3.999 -2.681 0.283 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.912 -4.014 -0.127 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.217 -4.343 -1.286 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.607 -3.340 -2.031 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.697 -2.006 -1.625 0.00 0.00 +0.005 A ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 C LIG 1 -4.913 0.103 0.546 0.00 0.00 +0.317 C ATOM 34 O LIG 1 -5.911 0.314 -0.126 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.033 0.077 1.890 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.990 0.245 2.038 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 25 33 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 7