REMARK Name = BDB039120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.527 -2.909 -0.745 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.770 -1.780 -1.001 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.443 -1.616 -0.412 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.832 -0.251 -0.602 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.489 0.767 -1.329 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.907 2.034 -1.467 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.652 2.326 -0.924 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.996 1.305 -0.226 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.226 1.218 0.417 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.320 -0.048 0.979 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.743 -0.764 0.674 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.856 0.504 -1.909 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.566 0.048 -0.057 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.074 -0.982 -2.178 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.556 -3.197 -1.346 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.473 -0.545 1.817 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -2.636 -1.030 0.938 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.366 -2.393 0.290 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.016 -3.455 1.335 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -0.830 -3.021 2.191 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.044 -1.640 2.816 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -3.534 -2.799 -0.588 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.488 -2.800 -1.810 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.667 -3.113 0.077 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.604 -3.061 1.047 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.757 -4.847 0.552 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.003 -3.672 0.254 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.247 2.270 0.482 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -0.776 3.442 1.349 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.727 2.694 -0.923 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.092 3.344 -0.909 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.220 4.736 -0.808 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.483 5.329 -0.777 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.628 4.538 -0.849 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.512 3.154 -0.955 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.250 2.558 -0.985 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7