REMARK Name = BDB033179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.482 -1.955 0.614 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.343 -0.652 1.259 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.091 -0.457 1.771 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.112 -1.176 0.880 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.558 -0.655 1.046 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.986 -2.027 1.034 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.688 -2.500 1.447 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.621 -1.267 -0.569 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.703 -2.046 -0.626 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.206 -2.519 1.540 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -5.410 -1.867 1.300 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -6.540 -2.409 1.875 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.540 -3.544 2.594 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.341 -4.123 2.737 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.179 -3.673 2.243 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.519 -0.711 0.585 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.609 -0.793 -0.792 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.509 0.419 -1.502 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.548 0.447 -2.899 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.731 -0.743 -3.586 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.783 -0.731 -4.925 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.861 -1.951 -2.907 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.795 -1.981 -1.511 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.278 1.694 -0.796 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -6.299 2.229 -0.011 0.00 0.00 -0.298 N ATOM 26 C LIG 1 -7.660 1.707 0.024 0.00 0.00 +0.132 C ATOM 27 O LIG 1 -4.172 2.209 -0.950 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -6.032 3.392 0.854 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.971 3.089 1.914 0.00 0.00 +0.028 C ATOM 30 C LIG 1 -5.699 4.654 0.058 0.00 0.00 +0.028 C ENDBRANCH 25 28 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 31 ATOM 31 C LIG 1 2.875 -2.409 0.470 0.00 0.00 +0.116 C BRANCH 31 35 ATOM 32 C LIG 1 6.412 -0.083 -0.451 0.00 0.00 +0.102 C ATOM 33 C LIG 1 5.002 0.534 -0.451 0.00 0.00 +0.180 C ATOM 34 O LIG 1 4.076 -0.288 0.262 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 3.861 -1.556 -0.375 0.00 0.00 +0.132 C ATOM 36 C LIG 1 5.200 -2.301 -0.548 0.00 0.00 +0.034 C ATOM 37 C LIG 1 6.381 -1.536 0.043 0.00 0.00 +0.025 C BRANCH 32 38 ATOM 38 N LIG 1 7.021 -0.082 -1.810 0.00 0.00 -0.183 NA ATOM 39 H LIG 1 6.449 -0.511 -2.536 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 S LIG 1 7.635 1.390 -2.380 0.00 0.00 +0.076 S ATOM 41 O LIG 1 8.233 1.111 -3.669 0.00 0.00 -0.152 OA ATOM 42 O LIG 1 6.608 2.391 -2.213 0.00 0.00 -0.152 OA BRANCH 40 47 ATOM 43 C LIG 1 10.224 3.984 1.348 0.00 0.00 +0.073 C ATOM 44 C LIG 1 9.979 2.988 0.269 0.00 0.00 +0.077 A ATOM 45 S LIG 1 11.227 1.898 -0.194 0.00 0.00 -0.079 S ATOM 46 C LIG 1 10.194 1.228 -1.384 0.00 0.00 +0.095 A ATOM 47 C LIG 1 8.967 1.866 -1.352 0.00 0.00 +0.201 A ATOM 48 N LIG 1 8.840 2.853 -0.376 0.00 0.00 -0.225 NA ENDBRANCH 40 47 ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 10