REMARK Name = BDB056230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.234 2.398 -0.460 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -2.233 2.260 0.494 0.00 0.00 -0.288 N ATOM 3 O LIG 1 -1.499 2.237 -1.660 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.211 2.679 -0.018 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 2.900 -0.520 -0.836 0.00 0.00 +0.063 C ATOM 6 C LIG 1 3.461 0.751 -0.196 0.00 0.00 +0.027 C ATOM 7 C LIG 1 2.498 1.934 -0.342 0.00 0.00 +0.085 C ATOM 8 N LIG 1 1.083 1.542 -0.373 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 0.832 0.336 0.412 0.00 0.00 +0.085 C ATOM 10 C LIG 1 1.514 -0.862 -0.256 0.00 0.00 +0.027 C BRANCH 5 12 ATOM 11 O LIG 1 3.955 -2.248 0.470 0.00 0.00 -0.292 OA ATOM 12 C LIG 1 3.881 -1.666 -0.613 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 C LIG 1 4.799 -2.085 -1.716 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.404 -3.349 -1.623 0.00 0.00 +0.014 A ATOM 15 C LIG 1 6.275 -3.792 -2.621 0.00 0.00 +0.039 A ATOM 16 C LIG 1 6.544 -2.968 -3.707 0.00 0.00 +0.123 A ATOM 17 F LIG 1 7.380 -3.389 -4.665 0.00 0.00 -0.205 F ATOM 18 C LIG 1 5.962 -1.710 -3.811 0.00 0.00 +0.039 A ATOM 19 C LIG 1 5.090 -1.263 -2.813 0.00 0.00 +0.014 A ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 20 ATOM 20 C LIG 1 -2.030 2.255 1.943 0.00 0.00 +0.150 C BRANCH 20 21 ATOM 21 C LIG 1 -1.984 3.655 2.488 0.00 0.00 +0.007 A ATOM 22 S LIG 1 -3.329 4.711 2.331 0.00 0.00 -0.100 S ATOM 23 C LIG 1 -2.529 5.969 3.163 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -1.270 5.596 3.576 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -0.960 4.259 3.196 0.00 0.00 +0.013 A ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 2 26 ATOM 26 C LIG 1 -3.568 1.884 0.021 0.00 0.00 +0.182 C BRANCH 26 27 ATOM 27 C LIG 1 -3.606 0.371 -0.152 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -2.950 -0.122 -1.249 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -2.407 0.512 -1.835 0.00 0.00 +0.170 HD ATOM 30 C LIG 1 -2.791 -1.458 -1.465 0.00 0.00 +0.257 A ATOM 31 O LIG 1 -2.075 -1.915 -2.348 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -3.529 -2.324 -0.529 0.00 0.00 +0.064 A ATOM 33 C LIG 1 -3.510 -3.798 -0.769 0.00 0.00 +0.202 C ATOM 34 O LIG 1 -4.488 -4.488 0.026 0.00 0.00 -0.375 OA ATOM 35 C LIG 1 -4.467 -4.057 1.388 0.00 0.00 +0.166 C ATOM 36 C LIG 1 -4.912 -2.598 1.484 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -4.174 -1.737 0.491 0.00 0.00 +0.056 A ATOM 38 N LIG 1 -4.198 -0.382 0.722 0.00 0.00 -0.237 NA ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 8