REMARK Name = BDB022553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.799 1.440 0.005 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.365 0.107 -0.198 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.107 -0.158 -0.748 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.767 0.886 -1.100 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.331 2.202 -0.884 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.932 2.476 -0.345 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.914 3.936 1.055 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.599 4.232 0.491 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.519 3.975 1.466 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.192 2.489 1.741 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.093 1.649 0.528 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.106 1.936 -0.515 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.339 3.447 -0.735 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.099 0.604 -1.671 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.583 1.282 -2.801 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.829 2.211 -3.410 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.842 1.016 -3.336 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.656 0.052 -2.746 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.214 -0.650 -1.617 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.941 -0.366 -1.091 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.093 -1.704 -0.978 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.363 -1.166 -0.487 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.208 -0.230 0.642 0.00 0.00 +0.116 C ATOM 24 C LIG 1 7.522 -0.331 1.433 0.00 0.00 +0.130 C ATOM 25 C LIG 1 8.327 -1.404 0.712 0.00 0.00 +0.048 C ATOM 26 C LIG 1 7.268 -2.212 -0.015 0.00 0.00 +0.087 C BRANCH 24 27 ATOM 27 O LIG 1 8.225 0.903 1.463 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 9.116 0.726 1.809 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 29 ATOM 29 N LIG 1 -2.277 -0.896 0.199 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.136 -0.492 0.568 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.098 -2.255 0.205 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.096 -2.884 -0.112 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.288 -2.982 0.732 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.566 -3.066 0.035 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.575 -3.764 0.595 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.395 -4.438 1.905 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.310 -5.058 2.429 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.152 -4.314 2.472 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.021 -4.789 3.359 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.117 -3.613 1.905 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.710 -2.405 -1.300 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.726 -1.053 -1.182 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.874 -2.742 -1.917 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.713 -2.728 -2.157 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8