REMARK Name = BDB021470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.492 0.951 -1.874 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.305 1.138 -0.949 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.094 2.193 -0.067 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.896 2.434 1.120 0.00 0.00 +0.149 C ATOM 5 C LIG 1 2.365 2.489 0.767 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.949 1.206 0.902 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.574 0.238 0.016 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.513 -0.821 0.025 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.371 -1.938 -0.792 0.00 0.00 +0.124 A ATOM 10 C LIG 1 2.276 -2.001 -1.639 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.332 -0.970 -1.646 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.448 0.170 -0.815 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.148 2.975 -0.194 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.301 2.514 0.720 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -1.951 2.696 2.103 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.554 2.088 2.581 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.729 1.048 0.493 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -3.748 0.627 1.492 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.096 1.155 1.189 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.820 0.468 0.051 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -5.474 -0.838 -0.343 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.183 -1.463 -1.377 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.245 -0.809 -2.000 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.603 0.475 -1.599 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.301 -1.537 0.296 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.898 1.110 -0.576 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.832 -0.845 1.585 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 4.222 -3.002 -0.874 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.275 -3.115 0.086 0.00 0.00 +0.266 C BRANCH 29 30 ATOM 30 C LIG 1 6.511 -2.348 -0.305 0.00 0.00 +0.008 A ATOM 31 C LIG 1 6.903 -2.225 -1.636 0.00 0.00 +0.120 A ATOM 32 N LIG 1 8.019 -1.581 -2.046 0.00 0.00 -0.227 NA ATOM 33 C LIG 1 8.786 -1.035 -1.082 0.00 0.00 +0.213 A ATOM 34 F LIG 1 9.897 -0.389 -1.464 0.00 0.00 -0.184 F ATOM 35 C LIG 1 8.497 -1.107 0.269 0.00 0.00 +0.059 A ATOM 36 C LIG 1 7.345 -1.780 0.664 0.00 0.00 +0.013 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8