REMARK Name = BDB052813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 0.137 -0.706 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.579 1.222 -0.352 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -0.764 2.329 -0.093 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.562 1.921 -0.260 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.602 2.868 -0.106 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.300 4.195 0.209 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.024 4.593 0.361 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.076 3.680 0.186 0.00 0.00 +0.041 A ATOM 9 C LIG 1 0.552 0.542 -0.623 0.00 0.00 +0.106 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.714 -0.262 -0.976 0.00 0.00 +0.252 C ATOM 11 N LIG 1 2.545 -0.682 0.060 0.00 0.00 -0.295 N ATOM 12 C LIG 1 3.687 -1.536 -0.270 0.00 0.00 +0.123 C ATOM 13 C LIG 1 3.995 -2.546 0.849 0.00 0.00 +0.100 C ATOM 14 N LIG 1 4.240 -1.946 2.172 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 3.894 -2.588 2.886 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 3.597 -0.633 2.323 0.00 0.00 +0.100 C ATOM 17 C LIG 1 2.320 -0.435 1.488 0.00 0.00 +0.123 C ATOM 18 O LIG 1 1.941 -0.532 -2.153 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 -3.006 1.197 -0.245 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.646 1.863 0.809 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -5.039 1.835 0.915 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.798 1.141 -0.025 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.167 0.469 -1.069 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.775 0.491 -1.180 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 7 25 ATOM 25 C LIG 1 -0.295 6.021 0.656 0.00 0.00 +0.337 C ATOM 26 O LIG 1 0.346 6.936 0.172 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.287 6.196 1.555 0.00 0.00 -0.477 OA ATOM 28 H LIG 1 -1.596 5.378 1.985 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 1 29 ATOM 29 O LIG 1 -1.346 -1.034 -1.029 0.00 0.00 -0.438 OA BRANCH 29 32 ATOM 30 C LIG 1 -0.579 -2.637 -3.261 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -0.333 -3.050 -1.838 0.00 0.00 -0.008 A ATOM 32 C LIG 1 -0.716 -2.226 -0.769 0.00 0.00 +0.136 A ATOM 33 C LIG 1 -0.547 -2.639 0.552 0.00 0.00 +0.085 A ATOM 34 C LIG 1 0.056 -3.863 0.805 0.00 0.00 +0.127 A ATOM 35 F LIG 1 0.248 -4.252 2.073 0.00 0.00 -0.205 F ATOM 36 C LIG 1 0.466 -4.689 -0.234 0.00 0.00 +0.039 A ATOM 37 C LIG 1 0.265 -4.288 -1.556 0.00 0.00 +0.010 A ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 6