REMARK Name = BDB036502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.475 1.086 -1.688 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.323 0.632 -0.640 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.780 0.354 0.623 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.410 0.544 0.778 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.440 0.985 -0.217 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.716 1.021 0.413 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.635 0.618 1.683 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.303 0.328 1.913 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.094 1.264 -1.490 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.338 1.799 -3.970 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.123 1.325 -2.883 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.705 0.478 -0.930 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.877 0.743 -1.897 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.752 0.069 -0.181 0.00 0.00 +0.145 A ATOM 15 N LIG 1 4.755 -0.328 1.093 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 6.033 -0.624 1.358 0.00 0.00 -0.280 N ATOM 17 H LIG 1 6.264 -0.950 2.290 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 6.875 -0.438 0.297 0.00 0.00 +0.040 A ATOM 19 C LIG 1 6.062 0.014 -0.721 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.344 -0.709 0.379 0.00 0.00 +0.031 C ATOM 21 C LIG 1 8.755 -1.798 -0.612 0.00 0.00 +0.014 C ATOM 22 C LIG 1 9.150 0.568 0.144 0.00 0.00 +0.014 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -2.891 1.391 -0.241 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -2.779 1.853 -1.139 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.254 1.970 0.544 0.00 0.00 +0.077 S ATOM 26 O LIG 1 -4.639 3.121 -0.254 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.070 2.104 1.970 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.478 0.714 0.263 0.00 0.00 +0.150 A ATOM 29 C LIG 1 -5.288 -0.600 0.697 0.00 0.00 +0.148 A ATOM 30 C LIG 1 -6.270 -1.559 0.419 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -7.455 -1.208 -0.243 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -8.520 -2.237 -0.488 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -7.655 0.122 -0.625 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.668 1.077 -0.384 0.00 0.00 +0.033 A BRANCH 29 35 ATOM 35 O LIG 1 -4.111 -0.958 1.286 0.00 0.00 -0.484 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.227 -1.621 2.555 0.00 0.00 +0.301 C BRANCH 36 37 ATOM 37 C LIG 1 -4.500 -0.668 3.711 0.00 0.00 +0.378 C ATOM 38 F LIG 1 -4.282 -1.324 4.884 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -5.816 -0.324 3.717 0.00 0.00 -0.206 F ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10