REMARK Name = BDB026573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.239 -2.226 -1.172 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.313 -0.689 -0.942 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.851 -0.207 0.419 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -0.808 -0.210 1.540 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -3.071 -0.910 0.861 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.952 -2.363 0.740 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -2.564 -2.844 -0.658 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.144 -2.465 -2.689 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.900 -1.593 -3.512 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.335 -3.744 -3.084 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -1.450 -4.407 -2.381 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.027 -2.918 -0.493 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 3.044 -0.859 -0.570 0.00 0.00 +0.124 A ATOM 14 N LIG 1 1.822 -1.342 -0.231 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 1.337 -2.419 -0.901 0.00 0.00 +0.079 A ATOM 16 C LIG 1 2.057 -3.054 -1.903 0.00 0.00 +0.145 A ATOM 17 F LIG 1 1.569 -4.139 -2.519 0.00 0.00 -0.204 F ATOM 18 C LIG 1 3.303 -2.566 -2.250 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.801 -1.452 -1.576 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 3.447 0.253 0.165 0.00 0.00 -0.283 N ATOM 21 H LIG 1 2.699 0.473 0.810 0.00 0.00 +0.155 HD BRANCH 20 26 ATOM 22 C LIG 1 6.713 3.818 1.239 0.00 0.00 +0.065 C ATOM 23 C LIG 1 5.962 2.657 0.710 0.00 0.00 +0.038 A ATOM 24 C LIG 1 4.712 2.144 1.010 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.740 2.663 2.005 0.00 0.00 +0.049 C ATOM 26 C LIG 1 4.562 1.011 0.150 0.00 0.00 +0.149 A ATOM 27 N LIG 1 5.646 0.847 -0.612 0.00 0.00 -0.158 NA ATOM 28 N LIG 1 6.465 1.844 -0.264 0.00 0.00 -0.280 N ATOM 29 H LIG 1 7.361 1.911 -0.734 0.00 0.00 +0.189 HD ENDBRANCH 20 26 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 -4.292 -0.404 0.200 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -4.715 0.964 0.688 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -5.150 1.932 -0.223 0.00 0.00 +0.146 A ATOM 33 F LIG 1 -5.167 1.639 -1.533 0.00 0.00 -0.204 F ATOM 34 C LIG 1 -5.570 3.190 0.213 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 -6.099 4.378 -0.916 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -5.569 3.494 1.574 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.152 2.535 2.497 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.734 1.276 2.058 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8