REMARK Name = BDB051583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.107 1.294 0.021 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.750 2.072 -0.522 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.179 0.302 0.212 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.111 0.760 0.426 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.192 -0.227 0.491 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.538 0.392 0.091 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.893 1.534 1.066 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.669 2.269 1.616 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.455 2.156 0.703 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.473 -0.890 0.188 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.490 0.970 -0.342 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.143 2.242 -0.949 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.155 2.168 -3.173 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.287 2.935 -1.937 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.726 3.829 -2.163 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.278 0.447 0.882 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.250 -0.712 0.562 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.339 -0.304 -0.447 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.541 -1.238 -0.384 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.221 -1.187 0.985 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.271 -0.806 2.120 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.853 -1.298 1.859 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.694 -0.637 0.008 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 3.526 -1.575 -1.174 0.00 0.00 +0.019 A ATOM 25 C LIG 1 3.930 -1.153 -2.446 0.00 0.00 +0.164 A ATOM 26 F LIG 1 4.461 0.069 -2.602 0.00 0.00 -0.202 F ATOM 27 C LIG 1 3.779 -1.980 -3.555 0.00 0.00 +0.159 A ATOM 28 F LIG 1 4.170 -1.559 -4.766 0.00 0.00 -0.202 F ATOM 29 C LIG 1 3.223 -3.246 -3.422 0.00 0.00 +0.041 A ATOM 30 C LIG 1 2.809 -3.684 -2.164 0.00 0.00 +0.003 A ATOM 31 C LIG 1 2.959 -2.854 -1.048 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.768 -1.356 1.249 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.052 -1.942 1.505 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.826 -1.121 2.540 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 6.293 0.150 2.030 0.00 0.00 -0.279 N ATOM 36 H LIG 1 5.780 0.997 2.224 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 7.330 0.256 1.158 0.00 0.00 +0.400 C ATOM 38 O LIG 1 8.009 -0.674 0.755 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 7.470 1.552 0.795 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 8.527 1.783 -0.137 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