REMARK Name = BDB033802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 -0.213 -0.974 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -1.051 0.398 -0.867 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -1.647 0.800 -2.010 0.00 0.00 +0.234 A ATOM 4 C LIG 1 -1.093 0.629 -3.259 0.00 0.00 +0.097 A ATOM 5 BR LIG 1 -1.899 1.198 -4.861 0.00 0.00 -0.043 Br ATOM 6 C LIG 1 0.124 -0.002 -3.266 0.00 0.00 +0.135 A ATOM 7 N LIG 1 0.751 -0.426 -2.148 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.711 -0.601 0.235 0.00 0.00 -0.284 N ATOM 9 H LIG 1 0.090 -0.349 0.989 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 4.195 -2.658 1.416 0.00 0.00 +0.105 A ATOM 11 C LIG 1 3.913 -2.531 0.056 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.759 -1.852 -0.351 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.868 -1.308 0.581 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.175 -1.457 1.946 0.00 0.00 +0.025 A ATOM 15 C LIG 1 3.326 -2.131 2.368 0.00 0.00 +0.030 A BRANCH 10 16 ATOM 16 S LIG 1 5.659 -3.517 1.923 0.00 0.00 +0.056 S ATOM 17 O LIG 1 5.575 -3.769 3.344 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 5.935 -4.557 0.963 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 6.830 -2.319 1.748 0.00 0.00 -0.204 NA ATOM 20 H LIG 1 7.215 -2.096 2.667 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 6.488 -1.488 1.265 0.00 0.00 +0.144 HD ENDBRANCH 16 19 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 O LIG 1 -2.864 1.449 -1.929 0.00 0.00 -0.470 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.467 1.444 -0.636 0.00 0.00 +0.203 C ATOM 24 C LIG 1 -2.959 2.578 0.264 0.00 0.00 +0.155 C ATOM 25 C LIG 1 -4.044 2.670 1.329 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -5.352 2.358 0.591 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.954 1.778 -0.767 0.00 0.00 +0.047 C BRANCH 24 28 ATOM 28 O LIG 1 -2.901 3.820 -0.440 0.00 0.00 -0.388 OA ATOM 29 H LIG 1 -2.475 3.634 -1.296 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7