REMARK Name = BDB040072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.753 0.591 -1.925 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.038 1.806 -2.048 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.650 1.877 -1.818 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.002 0.696 -1.475 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.446 0.457 -1.173 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.509 -0.972 -0.897 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.246 -1.566 -1.013 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.109 -2.722 -0.876 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.699 -0.499 -1.371 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.061 -0.584 -1.590 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.724 -1.628 -0.556 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.935 -0.910 -0.490 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.176 -1.506 -0.156 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.152 -2.881 0.133 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.970 -3.616 0.075 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.770 -2.993 -0.269 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.535 -0.643 -0.083 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.786 0.363 -1.251 0.00 0.00 +0.177 C ATOM 19 O LIG 1 8.175 -0.063 -1.339 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.813 -1.302 -0.677 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.740 -0.138 1.357 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.420 -1.105 2.048 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.388 1.194 1.515 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.706 1.432 1.807 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.754 0.478 2.048 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.846 2.786 1.842 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.688 3.355 1.605 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.769 2.356 1.408 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 0.106 3.173 -1.932 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.680 3.538 -0.754 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.124 3.097 -2.833 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.664 4.225 -2.321 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.246 0.550 -2.201 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.046 0.494 0.200 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -5.014 -0.110 -1.155 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -6.314 -0.617 -1.586 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.901 -1.665 -0.603 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.433 -1.554 0.790 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -6.149 -0.149 1.120 0.00 0.00 +0.103 C BRANCH 34 41 ATOM 40 C LIG 1 -4.904 2.549 1.727 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.078 2.057 0.283 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -6.326 2.707 -0.323 0.00 0.00 +0.009 C ENDBRANCH 34 41 BRANCH 38 43 ATOM 43 C LIG 1 -7.354 -2.169 1.761 0.00 0.00 +0.118 C BRANCH 43 44 ATOM 44 C LIG 1 -7.572 -3.676 1.589 0.00 0.00 +0.228 C ATOM 45 F LIG 1 -6.417 -4.349 1.834 0.00 0.00 -0.248 F ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 10