REMARK Name = BDB020680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.041 -0.614 -0.049 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.361 -0.867 -0.430 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.596 -1.184 -1.886 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.325 -0.820 0.536 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.912 -0.585 1.879 0.00 0.00 -0.317 N ATOM 6 C LIG 1 -0.421 -0.376 2.246 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.498 -0.194 3.612 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.811 -0.292 4.099 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 1.285 -0.118 5.901 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.655 -0.527 3.046 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.404 -0.373 1.225 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -3.123 -1.482 -0.871 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -3.090 -2.098 -0.066 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.137 -0.548 -1.063 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.113 0.260 -1.984 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.334 -1.506 -1.659 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 -8.627 0.843 1.486 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -7.516 0.327 0.625 0.00 0.00 +0.016 A ATOM 19 N LIG 1 -7.012 -0.912 0.927 0.00 0.00 -0.326 N ATOM 20 H LIG 1 -7.385 -1.435 1.710 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 -5.988 -1.520 0.247 0.00 0.00 +0.254 A ATOM 22 O LIG 1 -5.556 -2.618 0.591 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 -5.414 -0.771 -0.919 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -5.918 0.449 -1.212 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -5.453 1.342 -2.331 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.996 1.007 -0.408 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 2.819 -1.008 0.226 0.00 0.00 +0.101 C ATOM 28 C LIG 1 3.229 -2.429 0.660 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 3.686 0.063 0.770 0.00 0.00 -0.292 NA ATOM 30 C LIG 1 3.357 1.413 0.248 0.00 0.00 +0.102 C ATOM 31 C LIG 1 4.314 1.940 -0.838 0.00 0.00 +0.124 C ATOM 32 N LIG 1 5.710 1.995 -0.334 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.027 1.026 0.746 0.00 0.00 +0.124 C ATOM 34 C LIG 1 5.130 -0.223 0.645 0.00 0.00 +0.102 C BRANCH 32 35 ATOM 35 S LIG 1 6.921 2.445 -1.409 0.00 0.00 +0.029 S ATOM 36 O LIG 1 8.137 2.650 -0.651 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 6.390 3.473 -2.276 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 7.139 0.971 -2.387 0.00 0.00 +0.215 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 6