REMARK Name = BDB040136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.275 1.677 -1.457 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.795 0.861 -2.511 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.634 0.073 -2.379 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.046 0.138 -1.167 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.289 -0.565 -0.725 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.477 -0.101 0.645 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.487 0.816 1.010 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.314 1.442 2.040 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.416 0.952 -0.140 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.556 1.727 -0.254 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.551 -0.560 1.456 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.494 -1.467 0.943 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.605 -1.945 1.682 0.00 0.00 -0.035 A ATOM 14 C LIG 1 4.723 -1.474 2.999 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.796 -0.585 3.541 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.721 -0.132 2.773 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.687 -2.930 1.020 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.195 -4.112 1.889 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.061 -5.029 0.775 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.183 -4.084 0.109 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.862 -2.136 0.411 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 6.407 -1.128 -0.593 0.00 0.00 +0.138 A ATOM 23 N LIG 1 6.651 0.219 -0.528 0.00 0.00 -0.260 N ATOM 24 C LIG 1 6.022 0.775 -1.598 0.00 0.00 +0.229 A ATOM 25 N LIG 1 5.421 -0.165 -2.288 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 5.672 -1.363 -1.663 0.00 0.00 -0.134 NA BRANCH 23 27 ATOM 27 C LIG 1 7.428 0.927 0.456 0.00 0.00 +0.450 C ATOM 28 F LIG 1 8.700 0.449 0.501 0.00 0.00 -0.185 F ATOM 29 F LIG 1 6.909 0.770 1.699 0.00 0.00 -0.185 F ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -0.135 -0.774 -3.520 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.321 -1.990 -3.114 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.897 -0.186 -4.181 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.089 -1.029 -4.457 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -3.540 2.496 -1.633 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -4.997 1.705 0.242 0.00 0.00 +0.074 C ATOM 36 N LIG 1 -4.802 1.872 -1.221 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -5.182 0.683 -1.996 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -4.983 -0.660 -1.261 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -5.622 -0.741 0.063 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -6.738 -1.681 0.082 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -6.045 0.588 0.554 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -5.418 2.978 2.431 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -5.367 3.069 0.902 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -6.675 3.670 0.376 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 9