REMARK Name = BDB002539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.143 -1.813 2.088 0.00 0.00 +0.059 S ATOM 2 O LIG 1 -0.461 -1.644 3.390 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 0.462 -3.116 1.549 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -2.317 0.597 -0.951 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -1.396 1.234 -0.105 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -1.170 2.719 -0.190 0.00 0.00 +0.047 C ATOM 7 C LIG 1 -0.678 0.474 0.829 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -0.866 -0.913 0.924 0.00 0.00 +0.109 A ATOM 9 C LIG 1 -1.806 -1.558 0.104 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -2.086 -3.034 0.172 0.00 0.00 +0.046 C ATOM 11 C LIG 1 -2.513 -0.786 -0.840 0.00 0.00 +0.051 A BRANCH 4 13 ATOM 12 C LIG 1 -3.943 0.817 -2.685 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.966 1.412 -1.840 0.00 0.00 -0.495 OA ENDBRANCH 4 13 ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 1.574 -0.946 2.113 0.00 0.00 -0.185 NA ATOM 15 H LIG 1 1.917 -0.745 3.051 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 2.556 -1.226 1.073 0.00 0.00 +0.148 C BRANCH 16 17 ATOM 17 C LIG 1 3.436 -0.020 0.956 0.00 0.00 +0.005 A ATOM 18 S LIG 1 4.888 0.085 1.862 0.00 0.00 -0.100 S ATOM 19 C LIG 1 5.254 1.625 1.217 0.00 0.00 +0.045 A ATOM 20 C LIG 1 4.294 2.057 0.330 0.00 0.00 +0.008 A ATOM 21 C LIG 1 3.243 1.107 0.179 0.00 0.00 +0.012 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5