REMARK Name = BDB010093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 -0.844 0.198 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.795 -0.566 -0.332 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.146 -0.826 0.649 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.613 -1.118 1.768 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.107 -1.366 2.983 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.228 -1.286 3.007 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.051 -1.006 1.968 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.538 -0.796 0.745 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.942 -1.132 1.486 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -5.733 -0.516 -0.513 0.00 0.00 -0.041 A ATOM 11 C LIG 1 -4.513 -0.516 0.174 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.335 -0.797 -0.515 0.00 0.00 +0.107 A ATOM 13 N LIG 1 -3.311 -1.092 -1.836 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -4.498 -1.101 -2.481 0.00 0.00 +0.112 A ATOM 15 C LIG 1 -5.713 -0.819 -1.877 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 -7.978 -1.399 0.212 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -7.020 -0.205 0.226 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.701 1.046 -0.334 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 1.910 -1.586 4.316 0.00 0.00 +0.375 C ATOM 20 O LIG 1 3.110 -1.698 4.507 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 1.050 -1.743 5.349 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 1.627 -1.936 6.116 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.344 -0.577 -0.354 0.00 0.00 -0.320 N ATOM 24 H LIG 1 2.081 -1.210 -1.104 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.807 -0.440 -0.308 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 4.515 -1.779 -0.451 0.00 0.00 -0.027 A ATOM 27 C LIG 1 5.323 -2.018 -1.579 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.976 -3.241 -1.753 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.833 -4.248 -0.804 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.039 -4.032 0.317 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.385 -2.810 0.491 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 4.382 0.503 0.756 0.00 0.00 +0.014 C ATOM 33 C LIG 1 4.910 0.087 2.165 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.980 1.186 2.010 0.00 0.00 +0.001 C ATOM 35 C LIG 1 5.832 1.014 0.488 0.00 0.00 +0.006 C ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 36 ATOM 36 C LIG 1 -0.530 0.039 -1.630 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -0.745 1.535 -1.607 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -1.893 2.100 -2.178 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -2.101 3.482 -2.144 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.159 4.330 -1.546 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.013 3.766 -0.970 0.00 0.00 +0.013 A ATOM 42 C LIG 1 0.194 2.385 -1.004 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -1.397 5.819 -1.489 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -2.086 6.290 -2.566 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.116 6.189 -0.394 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.244 6.545 -1.443 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11