REMARK Name = BDB022520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.345 0.073 -0.655 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.868 -1.228 -0.865 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.059 -2.156 -1.526 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.233 -1.816 -1.948 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.761 -0.534 -1.737 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.056 0.406 -1.086 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.156 -1.526 -0.380 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.067 -2.332 -1.222 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.053 -3.847 -0.905 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.152 -4.153 0.537 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.054 -5.592 0.770 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.085 -3.432 1.262 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.180 -1.906 1.054 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.126 -0.181 -2.176 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.614 -0.525 -3.447 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.836 -1.188 -4.317 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.904 -0.191 -3.856 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.747 0.505 -2.994 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.302 0.870 -1.716 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.998 0.522 -1.321 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.213 1.633 -0.776 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.427 0.885 -0.414 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.383 1.729 0.334 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.337 1.511 1.854 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.626 0.160 2.238 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.281 -0.798 1.227 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.102 -0.339 0.356 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -1.955 2.273 0.394 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -2.222 0.996 -0.043 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.138 0.588 0.120 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.860 2.824 0.420 0.00 0.00 -0.270 OA BRANCH 28 38 ATOM 32 C LIG 1 -6.900 3.335 0.408 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -5.519 3.517 0.960 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -5.283 4.447 1.977 0.00 0.00 +0.126 A ATOM 35 F LIG 1 -6.304 5.150 2.486 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.003 4.668 2.474 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -2.926 3.953 1.950 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -3.136 3.012 0.932 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.431 2.810 0.426 0.00 0.00 +0.019 A ENDBRANCH 28 38 ENDBRANCH 1 29 TORSDOF 6