REMARK Name = BDB062033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.149 0.123 1.577 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.845 1.506 1.634 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.532 1.988 1.455 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.538 1.047 1.200 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.917 1.241 0.913 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.396 -0.114 0.698 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.385 -1.060 0.858 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.387 -2.275 0.800 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.841 -0.310 1.162 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.121 -0.801 1.350 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.681 -0.401 0.190 0.00 0.00 +0.132 A ATOM 12 N LIG 1 -2.925 -1.632 -0.281 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -4.116 -1.860 -0.845 0.00 0.00 +0.217 A ATOM 14 C LIG 1 -5.102 -0.900 -0.994 0.00 0.00 +0.071 A ATOM 15 C LIG 1 -4.915 0.397 -0.481 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -3.662 0.598 0.136 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -6.072 1.529 -0.620 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.764 1.682 -2.006 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -8.073 1.703 -1.375 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.503 1.087 -0.188 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.756 2.893 0.041 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -4.780 3.735 -0.711 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.073 4.908 -1.363 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.340 5.583 -1.464 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -3.906 5.335 -1.923 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -2.944 4.498 -1.619 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -3.489 3.504 -0.847 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 O LIG 1 -4.313 -3.099 -1.399 0.00 0.00 -0.473 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.645 -4.056 -0.394 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -3.476 -4.525 0.473 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.973 -5.846 1.033 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -4.784 -6.475 -0.100 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -5.077 -5.352 -1.088 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 1.219 3.458 1.516 0.00 0.00 +0.418 C ATOM 35 F LIG 1 0.839 3.963 0.311 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.194 3.728 2.373 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.263 4.224 1.935 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 4.583 -0.348 1.728 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 6.892 -0.111 0.955 0.00 0.00 +0.074 C ATOM 40 N LIG 1 5.454 0.136 0.641 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 5.111 -0.472 -0.665 0.00 0.00 +0.100 C ATOM 42 C LIG 1 5.494 -1.960 -0.819 0.00 0.00 +0.099 C ATOM 43 N LIG 1 6.895 -2.275 -0.492 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 7.790 -2.003 -1.611 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.300 -1.607 0.753 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 9.279 0.732 0.480 0.00 0.00 +0.009 C ATOM 47 C LIG 1 7.784 0.935 0.209 0.00 0.00 +0.001 C ATOM 48 C LIG 1 7.406 2.373 0.613 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10