REMARK Name = BDB061992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.716 0.190 0.175 0.00 0.00 +0.066 A ATOM 2 C LIG 1 -1.781 0.768 -0.695 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.461 0.295 -0.734 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.060 -0.752 0.094 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.994 -1.332 0.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.312 -0.867 1.001 0.00 0.00 +0.031 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.391 0.554 1.506 0.00 0.00 +0.064 A ATOM 8 C LIG 1 -6.124 0.720 0.905 0.00 0.00 +0.105 A ATOM 9 C LIG 1 -5.934 1.739 -0.093 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -4.632 1.675 -0.497 0.00 0.00 +0.123 A ATOM 11 N LIG 1 -4.063 0.653 0.233 0.00 0.00 -0.239 N ATOM 12 C LIG 1 -6.876 2.639 -0.578 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -8.129 2.450 0.039 0.00 0.00 +0.001 A ATOM 14 N LIG 1 -4.957 0.070 1.083 0.00 0.00 -0.166 NA ATOM 15 C LIG 1 -8.379 1.455 1.035 0.00 0.00 +0.015 A BRANCH 7 19 ATOM 16 N LIG 1 -6.691 -1.278 2.931 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -5.759 -1.197 2.531 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -6.873 -1.976 3.637 0.00 0.00 +0.145 HD ATOM 19 C LIG 1 -7.702 -0.453 2.535 0.00 0.00 +0.244 C ATOM 20 O LIG 1 -8.825 -0.544 3.015 0.00 0.00 -0.270 OA ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 O LIG 1 1.185 -1.311 0.151 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 2.257 -0.680 -0.554 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 C LIG 1 2.379 -1.264 -1.960 0.00 0.00 +0.041 C BRANCH 23 24 ATOM 24 C LIG 1 3.443 -0.601 -2.837 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 4.878 -0.744 -2.315 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 5.346 0.485 -1.530 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 6.789 0.377 -1.022 0.00 0.00 +0.009 C BRANCH 27 28 ATOM 28 C LIG 1 7.028 -0.716 0.021 0.00 0.00 +0.098 C BRANCH 28 29 ATOM 29 C LIG 1 6.344 -0.453 1.347 0.00 0.00 +0.235 C ATOM 30 N LIG 1 6.464 -1.497 2.238 0.00 0.00 -0.197 N ATOM 31 H LIG 1 6.601 -2.453 1.927 0.00 0.00 +0.182 HD ATOM 32 O LIG 1 5.754 0.584 1.639 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 O LIG 1 5.731 -1.341 3.440 0.00 0.00 -0.295 OA ATOM 34 H LIG 1 5.345 -0.443 3.338 0.00 0.00 +0.241 HD ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 12