REMARK Name = BDB017808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 -1.921 -1.817 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.219 -4.081 -3.039 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.570 -2.755 -2.920 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.454 -2.458 -3.327 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.642 -4.613 -2.347 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.678 -6.280 -4.186 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.994 -4.796 -4.129 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.316 -1.239 -1.206 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.126 -0.646 0.017 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -0.157 -0.538 0.327 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.402 -1.235 -1.790 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.137 0.090 0.782 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 -2.640 1.371 0.050 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -1.480 2.298 -0.391 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -1.202 3.401 0.622 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.412 4.313 0.815 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -3.748 3.611 0.558 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.672 2.132 0.914 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -3.268 -0.849 1.285 0.00 0.00 +0.126 C BRANCH 19 20 ATOM 20 N LIG 1 -4.211 -1.250 0.258 0.00 0.00 -0.313 N ATOM 21 H LIG 1 -3.849 -1.307 -0.697 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -5.371 -1.955 0.429 0.00 0.00 +0.228 C ATOM 23 O LIG 1 -5.947 -2.419 -0.554 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -5.942 -2.112 1.823 0.00 0.00 +0.204 C ATOM 25 CL LIG 1 -5.117 -3.441 2.662 0.00 0.00 -0.116 Cl ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 C LIG 1 0.940 -0.897 -2.348 0.00 0.00 +0.094 C BRANCH 26 27 ATOM 27 C LIG 1 1.872 -0.376 -1.290 0.00 0.00 +0.082 A ATOM 28 S LIG 1 3.493 0.015 -1.704 0.00 0.00 -0.072 S ATOM 29 C LIG 1 3.776 0.557 -0.098 0.00 0.00 +0.039 A ATOM 30 C LIG 1 2.611 0.393 0.652 0.00 0.00 +0.078 A ATOM 31 C LIG 1 2.618 0.786 2.004 0.00 0.00 +0.029 A ATOM 32 C LIG 1 3.780 1.335 2.565 0.00 0.00 +0.006 A ATOM 33 C LIG 1 4.946 1.497 1.806 0.00 0.00 -0.044 A ATOM 34 C LIG 1 4.949 1.100 0.457 0.00 0.00 +0.021 A ATOM 35 N LIG 1 1.533 -0.149 -0.036 0.00 0.00 -0.244 NA BRANCH 33 36 ATOM 36 C LIG 1 6.178 2.116 2.447 0.00 0.00 +0.013 C ATOM 37 C LIG 1 6.537 3.449 1.784 0.00 0.00 +0.012 C ATOM 38 C LIG 1 7.372 1.157 2.432 0.00 0.00 +0.012 C ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11