REMARK Name = BDB054449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.017 -0.962 -0.549 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.415 -0.922 -0.560 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.172 -2.066 -0.274 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -1.515 -3.262 0.023 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -0.121 -3.309 0.034 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.627 -2.163 -0.249 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.642 -1.996 -0.287 0.00 0.00 -0.016 C ATOM 8 C LIG 1 -4.266 -1.329 0.923 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -5.646 -0.841 0.730 0.00 0.00 -0.294 NA ATOM 10 C LIG 1 -6.446 -1.874 0.054 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -5.895 -2.298 -1.316 0.00 0.00 +0.058 C ATOM 12 C LIG 1 -4.397 -2.432 -1.318 0.00 0.00 +0.043 C BRANCH 12 13 ATOM 13 C LIG 1 -3.811 -3.065 -2.509 0.00 0.00 +0.333 C ATOM 14 O LIG 1 -3.154 -4.088 -2.548 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.125 -2.375 -3.617 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -3.668 -2.868 -4.330 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 9 17 ATOM 17 C LIG 1 -5.694 0.446 0.013 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 -5.165 1.606 0.832 0.00 0.00 -0.033 A ATOM 19 C LIG 1 -5.730 1.916 2.078 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.248 2.989 2.829 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.199 3.766 2.341 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.632 3.471 1.102 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.114 2.399 0.349 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 O LIG 1 0.582 0.232 -0.840 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.010 0.298 -0.865 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 2.568 0.562 0.532 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 27 C LIG 1 4.677 -1.580 2.041 0.00 0.00 +0.088 C ATOM 28 C LIG 1 4.883 -0.394 1.192 0.00 0.00 +0.126 A ATOM 29 C LIG 1 4.050 0.506 0.561 0.00 0.00 +0.086 A ATOM 30 N LIG 1 4.808 1.438 -0.110 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 6.057 1.084 0.134 0.00 0.00 +0.228 A ATOM 32 O LIG 1 6.172 -0.031 0.923 0.00 0.00 -0.440 OA BRANCH 31 33 ATOM 33 C LIG 1 7.298 1.706 -0.320 0.00 0.00 +0.037 A ATOM 34 C LIG 1 7.244 2.853 -1.125 0.00 0.00 +0.013 A ATOM 35 C LIG 1 8.415 3.470 -1.575 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.657 2.944 -1.225 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.729 1.805 -0.426 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.557 1.190 0.025 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10