REMARK Name = BDB051584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.291 -0.014 -0.587 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.013 0.810 -1.097 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.255 -0.759 -0.087 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.129 -0.027 0.252 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.060 -0.763 0.688 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.340 0.032 0.414 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.322 1.391 1.143 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.906 1.899 1.426 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.101 1.432 0.383 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.326 -1.978 0.043 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.538 -0.645 -1.022 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.347 -1.340 -2.400 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.319 -2.705 -4.131 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.546 -2.066 -2.841 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.761 -2.787 -2.150 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.670 0.404 -1.067 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.941 1.121 0.277 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.282 0.119 1.398 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.103 0.765 2.507 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.448 1.275 1.988 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.412 1.696 0.518 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.033 2.200 0.108 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.634 -0.796 0.621 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 3.841 -1.329 2.025 0.00 0.00 +0.019 A ATOM 25 C LIG 1 3.349 -2.596 2.368 0.00 0.00 +0.129 A ATOM 26 F LIG 1 2.705 -3.328 1.449 0.00 0.00 -0.205 F ATOM 27 C LIG 1 3.514 -3.127 3.647 0.00 0.00 +0.041 A ATOM 28 C LIG 1 4.190 -2.389 4.615 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.694 -1.135 4.287 0.00 0.00 +0.124 A ATOM 30 F LIG 1 5.350 -0.427 5.215 0.00 0.00 -0.205 F ATOM 31 C LIG 1 4.529 -0.604 3.010 0.00 0.00 +0.047 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 4.740 0.044 0.245 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.857 -0.670 -0.304 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.679 -0.890 -1.811 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 5.613 0.363 -2.535 0.00 0.00 -0.279 N ATOM 36 H LIG 1 4.765 0.910 -2.498 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 6.734 1.063 -2.863 0.00 0.00 +0.400 C ATOM 38 O LIG 1 7.880 0.656 -2.746 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 6.374 2.286 -3.321 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 7.478 3.112 -3.688 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12