REMARK Name = BDB035852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.695 -0.092 -1.153 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.610 -0.376 -1.989 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.555 -0.903 -3.085 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.596 0.103 -1.302 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.911 0.043 -1.727 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.898 0.579 -0.889 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.519 1.162 0.346 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.176 1.210 0.767 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.222 0.666 -0.088 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.261 0.566 0.073 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.441 -0.308 -0.666 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -4.057 -0.053 -0.474 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.062 -0.387 -1.411 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.474 -1.013 -2.588 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.821 -1.298 -2.813 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.784 -0.951 -1.867 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -7.805 -1.494 1.127 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -8.035 -0.221 0.287 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.519 0.123 0.459 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -6.563 -0.801 1.726 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -6.323 1.654 0.814 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -6.498 2.725 -0.020 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -6.903 2.712 -1.399 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.178 3.826 0.712 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.825 3.461 1.923 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.910 2.090 1.986 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -7.345 -3.880 1.104 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -7.583 -2.696 0.355 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 0.781 1.833 2.079 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.007 2.939 1.905 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.049 0.984 2.853 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.835 2.226 2.843 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.353 0.548 -1.301 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 5.157 -0.172 -0.312 0.00 0.00 -0.311 NA ATOM 35 H LIG 1 4.805 -1.131 -0.265 0.00 0.00 +0.122 HD BRANCH 34 36 ATOM 36 C LIG 1 6.567 -0.218 -0.717 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 C LIG 1 7.493 -0.849 0.365 0.00 0.00 +0.007 C ATOM 38 C LIG 1 7.551 0.040 1.640 0.00 0.00 +0.014 C ATOM 39 C LIG 1 8.634 1.045 1.358 0.00 0.00 -0.007 C ATOM 40 C LIG 1 9.497 0.514 0.257 0.00 0.00 -0.007 C ATOM 41 C LIG 1 10.082 0.737 1.625 0.00 0.00 +0.007 C ATOM 42 C LIG 1 8.960 -0.826 -0.159 0.00 0.00 +0.014 C BRANCH 37 43 ATOM 43 C LIG 1 7.068 -2.281 0.724 0.00 0.00 +0.164 C BRANCH 43 44 ATOM 44 O LIG 1 6.996 -3.111 -0.431 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 7.907 -3.331 -0.692 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11