REMARK Name = BDB026311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.103 -0.867 0.720 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.553 0.404 0.424 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.806 0.654 0.634 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.644 -0.349 1.151 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.088 -1.600 1.437 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.843 -2.584 1.950 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.265 -1.861 1.229 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.090 -4.320 0.427 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.785 -3.141 -0.269 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.968 -2.756 0.542 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.156 -2.617 -0.305 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.750 -1.528 1.353 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.572 -1.621 2.642 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.264 -1.274 1.717 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.478 -1.079 0.487 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.782 -2.006 -0.624 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.073 -0.117 1.367 0.00 0.00 +0.111 A ATOM 18 S LIG 1 3.612 1.275 2.227 0.00 0.00 -0.075 S ATOM 19 C LIG 1 5.233 0.760 2.036 0.00 0.00 +0.071 A ATOM 20 C LIG 1 5.279 -0.425 1.326 0.00 0.00 +0.063 A ATOM 21 N LIG 1 4.033 -0.928 0.972 0.00 0.00 -0.243 NA BRANCH 20 22 ATOM 22 C LIG 1 6.515 -1.203 0.963 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 N LIG 1 6.881 -0.997 -0.450 0.00 0.00 -0.292 NA ATOM 24 C LIG 1 7.431 0.345 -0.733 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.860 0.561 -0.206 0.00 0.00 +0.175 C ATOM 26 O LIG 1 9.757 -0.444 -0.694 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.290 -1.756 -0.359 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.869 -2.002 -0.895 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.464 1.356 -0.085 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.410 0.983 -0.143 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.214 2.644 -0.486 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.133 3.221 -0.493 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.421 3.329 -1.041 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -3.642 3.597 -0.295 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -4.650 4.244 -0.908 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -4.546 4.684 -2.326 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -5.503 5.255 -2.838 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.341 4.402 -2.958 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -3.142 4.824 -4.336 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -2.305 3.746 -2.312 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -3.747 3.185 1.140 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -3.901 1.838 1.236 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -2.634 3.505 1.847 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7