REMARK Name = BDB061988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 -0.693 0.089 0.00 0.00 +0.066 A ATOM 2 C LIG 1 0.007 -1.107 1.195 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.406 -1.006 1.177 0.00 0.00 +0.048 A ATOM 4 C LIG 1 2.064 -0.493 0.059 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.312 -0.083 -1.043 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.082 -0.180 -1.034 0.00 0.00 +0.031 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.350 -0.371 -1.473 0.00 0.00 +0.064 A ATOM 8 C LIG 1 -4.170 -0.595 -0.731 0.00 0.00 +0.105 A ATOM 9 C LIG 1 -4.261 -1.155 0.594 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -2.988 -1.262 1.079 0.00 0.00 +0.123 A ATOM 11 N LIG 1 -2.169 -0.783 0.080 0.00 0.00 -0.239 N ATOM 12 C LIG 1 -5.409 -1.527 1.284 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -6.566 -1.293 0.517 0.00 0.00 +0.001 A ATOM 14 N LIG 1 -2.876 -0.356 -0.999 0.00 0.00 -0.166 NA ATOM 15 C LIG 1 -6.545 -0.742 -0.801 0.00 0.00 +0.015 A BRANCH 7 19 ATOM 16 N LIG 1 -6.382 1.016 -3.154 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -6.295 1.491 -4.045 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -6.932 1.469 -2.438 0.00 0.00 +0.145 HD ATOM 19 C LIG 1 -5.345 0.177 -2.838 0.00 0.00 +0.244 C ATOM 20 O LIG 1 -4.486 -0.090 -3.665 0.00 0.00 -0.270 OA ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 O LIG 1 3.415 -0.340 -0.081 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 4.236 -0.748 1.013 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 C LIG 1 5.696 -0.472 0.652 0.00 0.00 +0.050 C BRANCH 23 24 ATOM 24 C LIG 1 5.972 1.000 0.341 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 5.850 1.891 1.558 0.00 0.00 +0.236 C ATOM 26 N LIG 1 5.862 3.236 1.256 0.00 0.00 -0.197 N ATOM 27 H LIG 1 5.525 3.574 0.361 0.00 0.00 +0.182 HD ATOM 28 O LIG 1 5.782 1.484 2.715 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 O LIG 1 5.630 4.091 2.362 0.00 0.00 -0.295 OA ATOM 30 H LIG 1 5.574 3.458 3.112 0.00 0.00 +0.241 HD ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 8