REMARK Name = BDB063472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 -0.139 0.198 0.00 0.00 +0.128 A ATOM 2 N LIG 1 2.000 -0.604 -0.453 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 3.145 -0.740 0.244 0.00 0.00 +0.143 A ATOM 4 N LIG 1 3.280 -0.438 1.543 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 2.179 0.045 2.137 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 2.394 0.446 3.792 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.969 0.223 1.523 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.243 0.015 -0.567 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.043 -0.296 -1.514 0.00 0.00 +0.154 HD BRANCH 8 14 ATOM 10 C LIG 1 -5.111 0.715 -1.470 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.979 0.105 -0.686 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -2.624 0.399 -0.976 0.00 0.00 -0.026 A ATOM 13 C LIG 1 -2.274 1.332 -2.111 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.595 -0.220 -0.223 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.942 -1.096 0.816 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.277 -1.356 1.120 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.287 -0.759 0.375 0.00 0.00 +0.004 A ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 C LIG 1 4.368 -1.226 -0.496 0.00 0.00 +0.156 C BRANCH 18 19 ATOM 19 S LIG 1 5.360 0.129 -1.190 0.00 0.00 -0.037 S BRANCH 19 20 ATOM 20 C LIG 1 5.808 0.892 0.311 0.00 0.00 +0.366 C ATOM 21 O LIG 1 5.595 2.071 0.544 0.00 0.00 -0.238 OA BRANCH 20 22 ATOM 22 O LIG 1 6.441 0.128 1.224 0.00 0.00 -0.473 OA ATOM 23 H LIG 1 6.559 0.744 1.976 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 6