REMARK Name = BDB020286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.879 0.113 -0.205 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.983 -0.311 0.689 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.905 -0.301 2.073 0.00 0.00 +0.233 C ATOM 4 O LIG 1 2.928 -0.218 2.763 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 3.304 -0.343 0.063 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.667 1.032 -0.506 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.558 1.655 -1.237 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.829 2.822 -1.933 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.932 3.359 -1.926 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.373 0.820 -1.491 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -1.276 -0.791 -0.970 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -1.587 0.168 -1.033 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.017 -1.098 -0.601 0.00 0.00 +0.235 C ATOM 14 O LIG 1 0.453 -2.246 -0.611 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.252 -1.826 -1.253 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -4.196 -2.183 -4.526 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -3.152 -2.295 -5.463 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -1.819 -2.262 -5.016 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -1.526 -2.103 -3.663 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -2.554 -1.951 -2.727 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -3.889 -1.992 -3.170 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -6.531 -2.407 -4.094 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.468 -2.277 -5.029 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -3.413 -2.520 -6.936 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -3.517 -3.948 -7.238 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -4.343 -4.300 -6.757 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -2.736 -4.429 -6.802 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 0.509 -0.451 2.745 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 0.452 0.296 4.021 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 1.312 0.056 4.527 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 0.408 1.759 3.857 0.00 0.00 +0.054 C ATOM 32 C LIG 1 0.747 2.416 5.212 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -0.336 2.176 6.272 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -1.734 2.607 5.808 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -2.069 2.015 4.430 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -0.970 2.260 3.388 0.00 0.00 +0.020 C BRANCH 34 37 ATOM 37 N LIG 1 -1.839 4.070 5.788 0.00 0.00 -0.327 NA ATOM 38 H LIG 1 -2.757 4.352 5.454 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -1.162 4.470 5.144 0.00 0.00 +0.118 HD ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 0.106 -1.932 2.930 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 0.633 -2.707 4.164 0.00 0.00 -0.009 C ATOM 42 C LIG 1 2.166 -2.841 4.187 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.628 -3.938 5.142 0.00 0.00 +0.000 C ATOM 44 C LIG 1 2.082 -5.311 4.756 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.853 -5.241 3.854 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -0.064 -4.089 4.251 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 3 28 BRANCH 8 47 ATOM 47 O LIG 1 1.717 3.318 -2.605 0.00 0.00 -0.410 OA BRANCH 47 48 ATOM 48 C LIG 1 2.011 4.383 -3.470 0.00 0.00 +0.152 A ATOM 49 C LIG 1 1.960 4.176 -4.855 0.00 0.00 +0.091 A ATOM 50 CL LIG 1 1.560 2.586 -5.440 0.00 0.00 -0.079 Cl ATOM 51 C LIG 1 2.243 5.242 -5.746 0.00 0.00 +0.004 A ATOM 52 C LIG 1 2.566 6.510 -5.195 0.00 0.00 -0.016 A ATOM 53 C LIG 1 2.866 7.587 -6.043 0.00 0.00 +0.008 A ATOM 54 C LIG 1 2.842 7.436 -7.429 0.00 0.00 +0.001 A ATOM 55 C LIG 1 2.519 6.205 -7.986 0.00 0.00 +0.001 A ATOM 56 C LIG 1 2.577 6.693 -3.802 0.00 0.00 +0.012 A ATOM 57 C LIG 1 2.225 5.122 -7.157 0.00 0.00 +0.010 A ATOM 58 C LIG 1 2.290 5.638 -2.938 0.00 0.00 +0.048 A ENDBRANCH 47 48 ENDBRANCH 8 47 TORSDOF 14