REMARK Name = BDB010817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.605 0.263 0.776 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.462 1.063 0.806 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.355 2.057 1.768 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.808 2.754 1.649 0.00 0.00 -0.213 NA ATOM 5 C LIG 1 1.421 2.252 0.598 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -1.280 2.323 2.701 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.348 1.525 2.588 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.703 1.185 0.075 0.00 0.00 -0.323 N ATOM 9 N LIG 1 -2.553 0.541 1.695 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.419 1.762 3.581 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.268 2.744 4.486 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.484 3.368 4.580 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.366 2.740 5.252 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.592 3.490 6.187 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.200 1.742 4.811 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.536 1.120 3.704 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.812 -0.760 -0.137 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -0.968 -1.244 -0.400 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -2.603 -2.709 1.126 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.955 -1.659 0.068 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -3.261 -2.368 -1.265 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.621 -3.115 -1.369 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.209 -1.851 -2.020 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.775 -1.463 -2.421 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 2.722 2.769 0.064 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 2.633 4.148 -0.626 0.00 0.00 +0.067 C ATOM 27 C LIG 1 2.228 5.276 0.329 0.00 0.00 +0.041 C ATOM 28 C LIG 1 1.706 4.130 -1.844 0.00 0.00 +0.041 C BRANCH 26 29 ATOM 29 O LIG 1 3.946 4.455 -1.130 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 4.510 4.692 -0.373 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 8 31 ATOM 31 C LIG 1 1.103 0.404 -1.085 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 2.180 -0.657 -0.782 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.781 -1.181 -2.097 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.862 -2.233 -1.848 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.341 -3.393 -0.991 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.457 -4.396 -0.706 0.00 0.00 +0.007 C ATOM 37 C LIG 1 2.732 -2.873 0.317 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.646 -1.830 0.054 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9