REMARK Name = BDB040092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.286 -1.458 1.067 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.520 -2.508 0.505 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.171 -2.329 0.140 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.611 -1.073 0.360 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.773 -0.584 0.081 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.739 0.806 0.512 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.517 1.149 1.026 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.934 2.191 1.496 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.362 -0.048 0.920 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.685 -0.209 1.287 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.867 1.664 0.388 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.091 1.175 -0.108 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.247 1.978 -0.269 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -4.124 3.324 0.118 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.926 3.836 0.613 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.809 3.012 0.744 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.668 1.365 -0.837 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -6.377 2.289 -1.910 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -5.632 1.496 -3.000 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.548 0.319 -2.013 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 -6.488 0.900 0.386 0.00 0.00 +0.244 C ATOM 22 F LIG 1 -5.692 0.022 1.078 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.817 0.258 0.155 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.390 -0.653 1.009 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.861 -1.157 2.249 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.587 -0.995 0.461 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.765 -0.324 -0.651 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.661 0.469 -0.837 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.358 -3.444 -0.462 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.717 -3.769 0.309 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.056 -4.597 -0.642 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.147 -3.113 -1.681 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.732 -1.699 1.467 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 5.854 -0.676 -0.466 0.00 0.00 +0.073 C ATOM 35 N LIG 1 5.647 -0.632 1.015 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 6.917 -0.712 1.768 0.00 0.00 +0.100 C ATOM 37 C LIG 1 7.908 -1.782 1.277 0.00 0.00 +0.096 C ATOM 38 N LIG 1 8.230 -1.624 -0.145 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 8.674 -0.715 -0.270 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 6.987 -1.648 -0.928 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 5.678 0.750 -2.581 0.00 0.00 +0.009 C ATOM 42 C LIG 1 5.920 0.769 -1.063 0.00 0.00 +0.001 C ATOM 43 C LIG 1 7.187 1.575 -0.781 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8