REMARK Name = BDB044132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 0.139 1.316 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.559 0.079 1.520 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.395 0.953 2.021 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.472 -0.375 0.805 0.00 0.00 +0.236 C ATOM 5 O LIG 1 1.586 -1.108 -0.178 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.965 -0.184 1.223 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 4.467 0.121 -0.223 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 3.875 -0.644 -1.266 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 2.967 -0.901 -0.988 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.535 1.595 -0.636 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 3.053 2.549 -0.376 0.00 0.00 -0.026 S ATOM 12 O LIG 1 2.923 2.769 1.058 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 1.958 1.937 -1.103 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 3.481 4.062 -2.652 0.00 0.00 +0.031 C ATOM 15 C LIG 1 3.367 4.154 -1.134 0.00 0.00 +0.124 C ATOM 16 C LIG 1 4.585 4.844 -0.532 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.482 -1.515 1.828 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 4.159 -2.867 1.144 0.00 0.00 -0.009 C ATOM 19 C LIG 1 2.751 -3.393 1.509 0.00 0.00 +0.003 C ATOM 20 C LIG 1 2.721 -4.866 1.907 0.00 0.00 +0.000 C ATOM 21 C LIG 1 3.673 -5.161 3.062 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.042 -4.500 2.901 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.248 -3.906 1.508 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.879 -0.110 0.277 0.00 0.00 -0.300 N ATOM 25 H LIG 1 -0.845 -1.028 -0.157 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.798 0.828 -0.118 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.874 1.945 0.395 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.700 0.384 -1.286 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -3.882 1.240 -1.270 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -3.725 2.236 -1.340 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -4.926 0.943 -0.444 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.111 -0.138 0.093 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.684 2.054 -0.293 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.825 2.053 0.601 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.906 1.081 0.115 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.381 3.483 0.525 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.402 1.770 2.048 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -1.907 0.508 -2.598 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -2.491 -0.326 -3.717 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -3.618 0.114 -4.425 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -4.152 -0.661 -5.455 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.566 -1.880 -5.788 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.448 -2.330 -5.087 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -1.915 -1.560 -4.054 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.265 -0.541 2.649 0.00 0.00 +0.141 C ATOM 46 C LIG 1 -1.490 0.103 3.293 0.00 0.00 +0.040 C BRANCH 45 47 ATOM 47 O LIG 1 -0.534 -1.934 2.437 0.00 0.00 -0.390 OA ATOM 48 H LIG 1 -0.929 -2.288 3.252 0.00 0.00 +0.210 HD ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 18