REMARK Name = BDB034534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.018 -1.398 -0.259 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -2.357 -0.133 0.442 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -3.403 -0.474 1.447 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.722 -1.970 1.273 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -3.298 -2.223 -0.167 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.578 1.062 -0.225 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -3.291 1.116 -1.315 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -3.470 2.330 -1.904 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -4.031 2.341 -2.751 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -2.967 3.526 -1.460 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -3.169 4.575 -2.059 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -2.169 3.463 -0.230 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -1.983 2.284 0.374 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -1.622 4.752 0.234 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -0.900 4.601 1.382 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.770 5.313 -0.662 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.582 5.666 0.521 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -1.479 -1.304 -1.689 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 -0.148 -0.556 -1.815 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 0.889 -2.421 -0.709 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.021 -1.288 -1.173 0.00 0.00 +0.216 C ATOM 22 N LIG 1 2.232 -0.606 -1.123 0.00 0.00 -0.298 N ATOM 23 C LIG 1 2.559 0.546 -1.974 0.00 0.00 +0.126 C ATOM 24 C LIG 1 3.594 1.487 -1.329 0.00 0.00 +0.127 C ATOM 25 N LIG 1 4.761 0.736 -0.846 0.00 0.00 -0.297 N ATOM 26 C LIG 1 4.441 -0.399 0.037 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.404 -1.329 -0.615 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 5.788 1.549 -0.359 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.696 1.023 0.482 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 7.697 1.816 0.915 0.00 0.00 +0.128 A ATOM 31 C LIG 1 7.845 3.126 0.541 0.00 0.00 +0.091 A ATOM 32 C LIG 1 6.876 3.587 -0.311 0.00 0.00 +0.128 A ATOM 33 N LIG 1 5.859 2.827 -0.768 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 8.944 3.978 1.052 0.00 0.00 +0.420 C ATOM 35 F LIG 1 9.162 5.088 0.296 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.137 3.326 1.107 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.707 4.428 2.315 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -5.116 -2.187 1.466 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.557 -3.458 1.700 0.00 0.00 +0.121 A ATOM 40 C LIG 1 -4.775 -4.612 1.757 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -5.370 -5.853 2.008 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -6.747 -5.948 2.200 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.533 -4.801 2.143 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -6.938 -3.563 1.894 0.00 0.00 +0.045 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9