REMARK Name = BDB030233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 -0.320 0.502 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.175 -1.226 0.123 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.007 -1.879 -0.648 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.520 0.685 1.154 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.232 -3.073 -1.961 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -3.881 -1.913 -1.077 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.553 -1.686 -0.707 0.00 0.00 +0.138 A ATOM 8 F LIG 1 -1.614 -2.542 -1.140 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -2.200 -0.593 0.086 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -3.204 0.293 0.507 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.548 0.103 0.144 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -4.867 -1.009 -0.656 0.00 0.00 +0.014 A BRANCH 11 13 ATOM 13 C LIG 1 -5.593 1.044 0.584 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -6.755 0.587 1.229 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.746 1.479 1.647 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.593 2.845 1.425 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.449 3.320 0.788 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.458 2.426 0.372 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 N LIG 1 1.623 -0.733 0.247 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.636 0.169 0.752 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.407 -0.543 -1.263 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.836 -1.536 -2.152 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.360 0.867 -1.579 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.077 -1.034 -0.839 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 4.796 -0.037 0.080 0.00 0.00 +0.025 C ATOM 26 C LIG 1 5.413 1.137 -0.710 0.00 0.00 +0.086 C ATOM 27 N LIG 1 6.732 0.775 -1.217 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 7.075 1.497 -1.851 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 7.701 0.583 -0.134 0.00 0.00 +0.081 C ATOM 30 C LIG 1 7.074 0.106 1.181 0.00 0.00 +0.015 C ATOM 31 C LIG 1 5.866 -0.782 0.911 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6