REMARK Name = BDB040258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.126 -1.545 0.429 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.616 -0.364 0.324 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.269 0.802 0.274 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.031 -0.751 0.264 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.145 0.063 0.160 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.410 -0.545 0.118 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -4.495 -1.960 0.168 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.349 -2.775 0.275 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.115 -2.136 0.322 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.741 -2.716 0.426 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.779 -0.581 0.672 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.366 -0.518 0.579 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.541 -1.653 0.528 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.160 -2.906 0.579 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.548 -3.014 0.665 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.340 -1.868 0.709 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.673 0.764 0.724 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.220 1.816 1.774 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.563 1.949 2.292 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.976 0.768 1.563 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 4.834 1.370 -0.679 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.250 2.669 -0.561 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.955 2.426 -3.347 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.257 1.149 -2.758 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.781 0.641 -1.575 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.322 -0.548 -1.391 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.143 -0.822 -2.458 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.096 0.208 -3.268 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.447 -4.276 0.326 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.723 -4.746 0.319 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.859 -4.792 1.440 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.820 -4.865 -0.729 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.684 0.279 -0.013 0.00 0.00 +0.081 C BRANCH 33 34 ATOM 34 N LIG 1 -5.774 0.847 -1.361 0.00 0.00 -0.324 NA ATOM 35 H LIG 1 -5.029 1.527 -1.496 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -5.625 0.112 -2.049 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -5.788 1.371 1.079 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -7.154 2.001 1.146 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -7.341 3.294 1.898 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -7.456 3.274 0.399 0.00 0.00 +0.004 C ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 6 33 TORSDOF 9