REMARK Name = BDB042908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.239 0.718 0.722 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.496 -0.286 -0.076 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.088 -0.302 0.524 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.739 -1.602 0.416 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.284 -1.095 -0.870 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.019 0.287 -0.385 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.236 0.332 1.899 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.305 1.387 1.637 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.225 2.105 0.350 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.954 1.661 -0.043 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.344 2.200 -1.124 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.034 3.154 -1.767 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.234 3.642 -1.401 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.838 3.113 -0.311 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.918 1.667 1.457 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.383 -0.674 0.845 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.938 0.320 1.730 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.555 -0.037 3.031 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.548 -1.378 3.419 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.944 -2.356 2.512 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.936 -3.642 2.887 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.360 -2.021 1.231 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.076 0.264 -0.717 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.856 -0.395 -0.522 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.147 -0.807 -1.439 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.035 0.580 0.365 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.119 -0.496 0.468 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.645 1.977 0.233 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -6.862 1.617 -2.789 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.512 0.423 -2.108 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.733 -1.363 -1.031 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.038 -2.882 -1.303 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.220 -3.473 -2.458 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.914 -3.779 -0.067 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.292 -0.545 -2.240 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.878 0.847 -1.952 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.256 0.829 -1.269 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.215 0.490 0.159 0.00 0.00 -0.304 NA ATOM 39 C LIG 1 4.770 1.617 0.980 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 6.493 -0.066 0.645 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 C LIG 1 7.745 0.832 0.520 0.00 0.00 +0.122 C BRANCH 41 42 ATOM 42 N LIG 1 8.937 0.218 1.116 0.00 0.00 -0.304 N ATOM 43 C LIG 1 9.277 0.323 2.461 0.00 0.00 +0.212 C ATOM 44 O LIG 1 10.193 -0.323 2.971 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 8.487 1.295 3.303 0.00 0.00 +0.109 C ATOM 46 C LIG 1 9.653 -0.749 0.296 0.00 0.00 +0.132 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15