REMARK Name = BDB010680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.076 -1.254 -1.025 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.075 -0.651 -0.279 0.00 0.00 -0.314 N ATOM 3 C LIG 1 1.126 -0.957 -0.874 0.00 0.00 +0.151 A ATOM 4 C LIG 1 0.786 -1.713 -1.980 0.00 0.00 +0.186 A ATOM 5 N LIG 1 1.675 -2.218 -2.847 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.943 -1.915 -2.530 0.00 0.00 +0.244 A ATOM 7 N LIG 1 3.373 -1.185 -1.473 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 2.457 -0.690 -0.625 0.00 0.00 +0.245 A ATOM 9 N LIG 1 -0.563 -1.879 -2.069 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.000 -2.541 1.810 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.417 -1.775 0.660 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.049 -1.869 0.365 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.505 -1.182 -0.729 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.347 -0.434 -1.558 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.711 -0.348 -1.280 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.243 -1.015 -0.176 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.997 -2.454 -3.463 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.822 -3.136 -4.458 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 5.256 -2.108 -3.103 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.815 -2.525 -3.791 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 2 21 ATOM 21 C LIG 1 -0.267 0.151 0.921 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -0.687 1.565 0.599 0.00 0.00 -0.028 A ATOM 23 C LIG 1 0.226 2.484 0.064 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -0.173 3.788 -0.242 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -1.494 4.201 -0.023 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -2.404 3.286 0.525 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -2.005 1.983 0.832 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -1.921 5.614 -0.334 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -1.206 6.180 -1.346 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.775 6.444 0.736 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.228 5.709 -0.706 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 8 32 ATOM 32 O LIG 1 2.833 0.056 0.466 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 4.242 0.207 0.663 0.00 0.00 +0.234 C BRANCH 33 34 ATOM 34 C LIG 1 4.762 -0.686 1.754 0.00 0.00 +0.027 C ATOM 35 C LIG 1 4.236 -2.078 2.004 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.949 -0.978 2.991 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9