REMARK Name = BDB054281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 -1.228 0.107 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.538 -1.647 -1.113 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.779 -2.110 -1.182 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.553 -2.154 -0.019 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.017 -1.764 1.211 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.300 -1.302 1.269 0.00 0.00 +0.031 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 3.222 -2.752 -0.109 0.00 0.00 +0.059 S ATOM 8 O LIG 1 3.255 -3.813 -1.091 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 3.727 -2.937 1.234 0.00 0.00 -0.153 OA BRANCH 7 10 ATOM 10 N LIG 1 4.015 -1.448 -0.799 0.00 0.00 -0.187 NA ATOM 11 H LIG 1 4.556 -1.687 -1.628 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 4.420 -0.313 0.035 0.00 0.00 +0.077 C ATOM 13 C LIG 1 5.863 -0.469 0.498 0.00 0.00 +0.020 C ATOM 14 C LIG 1 6.711 -0.020 -0.689 0.00 0.00 +0.002 C ATOM 15 C LIG 1 5.824 0.905 -1.521 0.00 0.00 +0.002 C ATOM 16 C LIG 1 4.472 0.953 -0.814 0.00 0.00 +0.020 C ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 18 ATOM 17 N LIG 1 -2.448 0.460 0.277 0.00 0.00 -0.147 NA ATOM 18 N LIG 1 -2.415 -0.785 0.159 0.00 0.00 -0.149 NA BRANCH 17 24 ATOM 19 C LIG 1 -6.901 0.621 2.473 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -5.975 1.036 1.367 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -6.414 1.858 0.328 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -5.557 2.238 -0.707 0.00 0.00 +0.070 A ATOM 23 C LIG 1 -4.223 1.816 -0.708 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -3.783 0.921 0.292 0.00 0.00 +0.107 A ATOM 25 C LIG 1 -4.656 0.564 1.333 0.00 0.00 +0.038 A BRANCH 23 26 ATOM 26 N LIG 1 -3.405 2.123 -1.817 0.00 0.00 -0.356 N ATOM 27 H LIG 1 -3.586 3.033 -2.226 0.00 0.00 +0.142 HD ATOM 28 H LIG 1 -2.419 1.971 -1.608 0.00 0.00 +0.142 HD ENDBRANCH 23 26 BRANCH 21 29 ATOM 29 O LIG 1 -7.713 2.284 0.336 0.00 0.00 -0.506 OA ATOM 30 H LIG 1 -7.884 2.787 -0.477 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 17 24 ENDBRANCH 1 18 TORSDOF 7