REMARK Name = BDB039238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.670 -0.118 -1.038 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.510 -0.814 -0.747 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.211 -0.146 -0.759 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.025 -1.069 -0.635 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.178 -2.466 -0.485 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.057 -3.301 -0.391 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.757 -2.788 -0.416 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.613 -1.402 -0.549 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.479 -0.556 -0.612 0.00 0.00 -0.320 N ATOM 10 C LIG 1 0.004 0.740 -0.733 0.00 0.00 +0.142 A ATOM 11 N LIG 1 -1.313 0.753 -0.764 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 -4.561 -3.067 -0.483 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.712 -0.553 -0.654 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -5.606 -2.062 -0.008 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -7.800 -0.562 -0.864 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.841 1.932 -0.789 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.144 2.623 0.390 0.00 0.00 +0.015 A ATOM 18 C LIG 1 1.989 3.743 0.369 0.00 0.00 -0.036 A ATOM 19 C LIG 1 2.509 4.174 -0.859 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.190 3.501 -2.041 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.356 2.384 -2.007 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 2.312 4.480 1.647 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 3.060 3.657 2.679 0.00 0.00 +0.309 C ATOM 24 O LIG 1 3.386 2.486 2.567 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.340 4.369 3.800 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 3.026 5.293 3.780 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 -7.593 1.872 -1.862 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.421 1.122 -1.541 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 1.895 -0.937 -0.552 0.00 0.00 +0.091 C ATOM 30 C LIG 1 2.281 -1.853 -1.720 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 2.267 -1.501 0.834 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 3.752 -1.710 1.023 0.00 0.00 -0.040 A ATOM 33 C LIG 1 4.302 -2.999 0.985 0.00 0.00 +0.042 A ATOM 34 C LIG 1 5.675 -3.179 1.145 0.00 0.00 +0.126 A ATOM 35 F LIG 1 6.184 -4.417 1.101 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.523 -2.099 1.343 0.00 0.00 +0.076 A ATOM 37 C LIG 1 5.979 -0.824 1.383 0.00 0.00 +0.126 A ATOM 38 F LIG 1 6.786 0.228 1.569 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.608 -0.619 1.228 0.00 0.00 +0.042 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 8