REMARK Name = BDB002534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.949 -0.052 0.076 0.00 0.00 +0.091 A ATOM 2 C LIG 1 -2.155 0.709 0.055 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -3.567 0.465 -0.338 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -4.314 1.653 0.345 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -3.250 2.761 0.614 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -2.003 1.963 0.579 0.00 0.00 -0.004 A ATOM 7 S LIG 1 -0.456 2.295 1.106 0.00 0.00 -0.077 S ATOM 8 C LIG 1 0.079 0.760 0.542 0.00 0.00 +0.087 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 1.444 0.612 0.661 0.00 0.00 -0.275 N ATOM 10 H LIG 1 1.924 1.326 1.190 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 2.192 -0.161 -0.216 0.00 0.00 +0.255 C ATOM 12 O LIG 1 1.727 -0.664 -1.237 0.00 0.00 -0.269 OA BRANCH 11 13 ATOM 13 C LIG 1 3.607 -0.239 0.142 0.00 0.00 +0.075 A ATOM 14 S LIG 1 4.747 -0.730 -1.049 0.00 0.00 -0.077 S ATOM 15 C LIG 1 6.037 -0.579 0.034 0.00 0.00 +0.056 A ATOM 16 BR LIG 1 7.852 -0.940 -0.443 0.00 0.00 -0.043 Br ATOM 17 C LIG 1 5.650 -0.179 1.287 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.236 0.014 1.352 0.00 0.00 +0.022 A ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 1 19 ATOM 19 C LIG 1 -0.817 -1.463 -0.265 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -0.069 -2.235 0.328 0.00 0.00 -0.245 OA BRANCH 19 22 ATOM 21 C LIG 1 -1.541 -3.202 -1.649 0.00 0.00 +0.280 C ATOM 22 O LIG 1 -1.672 -1.835 -1.264 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 1 19 TORSDOF 4