REMARK Name = BDB040672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.448 -0.221 -2.115 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.572 -1.099 -1.864 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.457 -2.261 -1.500 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.889 -0.356 -2.109 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.758 -0.189 -0.894 0.00 0.00 -0.009 A ATOM 6 C LIG 1 4.103 -0.357 -1.242 0.00 0.00 -0.008 A ATOM 7 C LIG 1 5.115 -0.205 -0.304 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.773 0.104 1.021 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.414 0.266 1.363 0.00 0.00 +0.009 A ATOM 10 C LIG 1 4.239 -0.642 -2.706 0.00 0.00 +0.199 C ATOM 11 F LIG 1 4.548 0.472 -3.421 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.401 0.127 0.407 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.822 -1.091 -3.081 0.00 0.00 +0.082 C ATOM 14 N LIG 1 1.406 0.904 -2.607 0.00 0.00 -0.281 N ATOM 15 H LIG 1 1.969 1.739 -2.705 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 0.038 0.991 -2.497 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -0.610 2.006 -2.696 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 5.798 0.276 2.037 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.017 -0.372 2.060 0.00 0.00 +0.116 A ATOM 20 N LIG 1 7.664 0.067 3.179 0.00 0.00 -0.274 N ATOM 21 C LIG 1 8.976 -0.326 3.633 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.955 0.956 3.895 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 5.820 1.079 3.201 0.00 0.00 +0.142 A ENDBRANCH 8 18 BRANCH 1 24 ATOM 24 C LIG 1 -1.845 -0.468 -1.839 0.00 0.00 +0.213 C BRANCH 24 26 ATOM 25 N LIG 1 -3.482 0.406 -0.125 0.00 0.00 -0.278 N ATOM 26 C LIG 1 -2.165 0.052 -0.433 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -1.286 0.093 0.436 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 28 C LIG 1 -5.207 3.911 -1.959 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -5.448 2.472 -2.014 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -4.189 1.741 -2.247 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -4.596 0.729 -1.128 0.00 0.00 +0.158 C ATOM 32 C LIG 1 -5.535 1.894 -0.664 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 33 C LIG 1 -5.370 -0.494 -1.598 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -6.122 -1.008 -0.596 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -4.521 -1.458 -2.033 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -6.209 -0.220 -2.626 0.00 0.00 -0.168 F ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 25 37 ATOM 37 C LIG 1 -3.826 0.344 1.304 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -3.745 -1.064 1.875 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -4.067 -2.099 1.052 0.00 0.00 -0.255 NA ATOM 40 C LIG 1 -4.004 -3.348 1.571 0.00 0.00 +0.149 A ATOM 41 C LIG 1 -3.648 -3.612 2.881 0.00 0.00 +0.141 A ATOM 42 F LIG 1 -3.610 -4.869 3.339 0.00 0.00 -0.204 F ATOM 43 C LIG 1 -3.338 -2.552 3.718 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -3.389 -1.255 3.212 0.00 0.00 +0.028 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 7