REMARK Name = BDB044230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.159 0.250 -1.154 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.234 -0.145 -0.800 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.271 0.857 -0.646 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.003 -0.741 -0.980 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.846 -1.958 -1.051 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.457 -0.920 -0.585 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.455 -0.114 0.275 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.963 0.125 1.723 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.864 1.138 2.442 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.340 1.474 3.842 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.652 0.298 4.539 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.153 -1.038 4.014 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.867 -1.195 2.519 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.039 -1.487 -1.913 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.341 -2.050 -1.705 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.622 -2.344 -2.597 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.062 -0.552 -3.146 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.594 -1.312 -4.244 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.519 -0.762 -5.045 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.810 0.787 -3.035 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.793 2.201 -2.431 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.313 0.766 -2.683 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.185 0.131 -3.767 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.362 -0.368 -0.605 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.608 -1.282 -0.974 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.845 -0.023 0.636 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.348 0.858 1.336 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.116 -0.782 1.053 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 4.105 0.230 1.417 0.00 0.00 -0.288 N ATOM 30 H LIG 1 3.801 0.845 2.162 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 4.753 0.916 0.420 0.00 0.00 +0.303 C ATOM 32 N LIG 1 5.666 1.845 0.867 0.00 0.00 -0.281 N ATOM 33 C LIG 1 6.383 2.666 -0.110 0.00 0.00 +0.137 C ATOM 34 C LIG 1 6.917 3.947 0.534 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.790 3.716 1.649 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 7.575 2.463 2.313 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.122 1.983 2.256 0.00 0.00 +0.137 C ATOM 38 O LIG 1 4.522 0.719 -0.771 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 2.781 -1.703 2.231 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 3.966 -2.546 2.713 0.00 0.00 +0.037 C BRANCH 40 41 ATOM 41 C LIG 1 4.450 -3.539 1.686 0.00 0.00 -0.047 A ATOM 42 C LIG 1 5.650 -3.320 0.997 0.00 0.00 +0.003 A ATOM 43 C LIG 1 6.094 -4.235 0.041 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.342 -5.375 -0.237 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.146 -5.601 0.440 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.701 -4.688 1.398 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.327 0.564 -2.646 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.181 1.763 -2.894 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.495 1.866 -2.500 0.00 0.00 -0.348 N ATOM 50 H LIG 1 3.045 1.185 -1.980 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 2.944 3.094 -2.898 0.00 0.00 +0.196 A ATOM 52 N LIG 1 2.013 3.774 -3.526 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.915 2.956 -3.533 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18