REMARK Name = BDB049127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.275 -0.252 -0.733 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.598 -0.664 -0.563 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -3.684 0.217 -0.799 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -5.014 -0.250 -0.655 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -5.309 -1.546 -0.215 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -4.235 -2.397 0.054 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -3.450 1.668 -1.239 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -4.336 2.667 -0.457 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -3.777 1.798 -2.743 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.989 2.071 -0.970 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.916 -1.960 -0.116 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -1.031 0.999 -1.446 0.00 0.00 +0.106 C ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -0.155 -1.204 -0.723 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 0.440 -1.344 0.683 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 1.584 -2.201 0.679 0.00 0.00 -0.490 OA BRANCH 15 19 ATOM 16 C LIG 1 5.400 -0.886 -0.404 0.00 0.00 -0.046 A ATOM 17 C LIG 1 5.114 -2.230 -0.146 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.822 -2.618 0.217 0.00 0.00 +0.046 A ATOM 19 C LIG 1 2.795 -1.678 0.324 0.00 0.00 +0.121 A ATOM 20 C LIG 1 3.078 -0.336 0.072 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.371 0.057 -0.288 0.00 0.00 +0.007 A BRANCH 16 22 ATOM 22 C LIG 1 6.800 -0.458 -0.780 0.00 0.00 +0.061 C BRANCH 22 23 ATOM 23 C LIG 1 7.740 -0.380 0.429 0.00 0.00 +0.210 C BRANCH 23 24 ATOM 24 C LIG 1 9.159 -0.381 -0.066 0.00 0.00 +0.321 C ATOM 25 O LIG 1 9.699 -1.379 -0.534 0.00 0.00 -0.250 OA BRANCH 24 27 ATOM 26 C LIG 1 11.093 0.882 -0.477 0.00 0.00 +0.280 C ATOM 27 O LIG 1 9.752 0.839 0.019 0.00 0.00 -0.467 OA ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 7.418 0.809 1.300 0.00 0.00 +0.321 C ATOM 29 O LIG 1 6.920 1.859 0.912 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 7.777 0.552 2.592 0.00 0.00 -0.467 OA ATOM 31 C LIG 1 7.495 1.621 3.498 0.00 0.00 +0.280 C ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 C LIG 1 -6.741 -2.048 -0.051 0.00 0.00 +0.210 C BRANCH 32 33 ATOM 33 C LIG 1 -7.710 -1.034 0.558 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -8.611 -0.284 -0.220 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -9.467 0.645 0.373 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.431 0.850 1.750 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.536 0.128 2.535 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.680 -0.803 1.946 0.00 0.00 +0.006 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 N LIG 1 -7.301 -2.731 -1.281 0.00 0.00 -0.056 NA ATOM 40 O LIG 1 -6.854 -2.297 -2.350 0.00 0.00 -0.148 OA ENDBRANCH 32 39 ENDBRANCH 5 32 TORSDOF 13