REMARK Name = BDB002644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.250 -1.352 -0.630 0.00 0.00 -0.078 NA ATOM 2 C LIG 1 2.323 -0.630 -0.715 0.00 0.00 +0.092 C ATOM 3 C LIG 1 2.391 0.824 -0.543 0.00 0.00 +0.031 A ATOM 4 C LIG 1 3.581 1.394 -0.131 0.00 0.00 +0.134 A ATOM 5 S LIG 1 3.514 3.084 0.011 0.00 0.00 -0.078 S ATOM 6 C LIG 1 1.883 3.107 -0.505 0.00 0.00 +0.048 A ATOM 7 S LIG 1 5.120 0.594 0.231 0.00 0.00 +0.004 S ATOM 8 O LIG 1 5.446 0.935 1.598 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 5.981 0.890 -0.894 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 4.624 -1.122 0.151 0.00 0.00 +0.179 C ATOM 11 C LIG 1 1.409 1.840 -0.779 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.636 -1.362 -0.983 0.00 0.00 +0.082 C ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 0.105 -0.633 -0.256 0.00 0.00 -0.312 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.990 -1.450 -0.263 0.00 0.00 +0.366 C ATOM 15 O LIG 1 -1.042 -2.625 -0.597 0.00 0.00 -0.243 OA BRANCH 14 19 ATOM 16 C LIG 1 -5.967 -1.103 -0.031 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.615 -0.519 0.259 0.00 0.00 -0.050 A ATOM 18 C LIG 1 -3.452 -1.203 -0.120 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -2.185 -0.678 0.173 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -2.084 0.531 0.874 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -3.240 1.209 1.267 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.498 0.685 0.963 0.00 0.00 +0.003 A ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 3