REMARK Name = BDB061018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.506 1.093 -3.722 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.467 0.718 -2.703 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -0.578 0.969 -1.322 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.486 0.645 -0.457 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.631 0.011 -0.930 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.744 -0.243 -2.296 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.712 0.109 -3.170 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.699 -0.379 -0.105 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.535 -0.748 -0.552 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.715 -0.451 1.279 0.00 0.00 +0.239 C ATOM 11 O LIG 1 1.734 -0.316 2.009 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 4.059 -0.921 1.842 0.00 0.00 +0.243 C BRANCH 12 13 ATOM 13 N LIG 1 5.192 -0.541 0.990 0.00 0.00 -0.219 N ATOM 14 C LIG 1 5.906 0.620 1.289 0.00 0.00 +0.288 A ATOM 15 O LIG 1 5.618 1.355 2.231 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 7.063 0.926 0.399 0.00 0.00 +0.126 A ATOM 17 CL LIG 1 7.990 2.336 0.770 0.00 0.00 -0.076 Cl ATOM 18 C LIG 1 7.346 0.123 -0.627 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 8.633 0.329 -1.742 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 6.466 -1.034 -0.832 0.00 0.00 +0.154 A ATOM 21 N LIG 1 5.450 -1.352 -0.097 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 -1.993 1.772 -0.561 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -1.480 2.661 0.460 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.862 2.284 -1.599 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -2.817 0.502 0.204 0.00 0.00 -0.175 NA ATOM 26 C LIG 1 -2.279 0.006 1.504 0.00 0.00 +0.125 C ATOM 27 C LIG 1 -3.115 -1.133 2.135 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -4.555 -0.915 2.357 0.00 0.00 -0.304 NA ATOM 29 C LIG 1 -4.789 -0.189 3.608 0.00 0.00 +0.104 C ATOM 30 C LIG 1 -5.254 -0.240 1.255 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -4.925 -0.740 -0.156 0.00 0.00 +0.032 C ATOM 32 C LIG 1 -3.487 -0.510 -0.629 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5