REMARK Name = BDB001587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.581 0.599 1.519 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -2.051 -0.869 1.669 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.966 -1.874 1.268 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.037 -2.150 2.392 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.348 -0.957 3.301 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.555 -1.261 4.203 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.325 0.054 4.255 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.086 0.658 2.876 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.718 0.235 2.555 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.062 0.936 1.670 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.444 1.871 1.031 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.626 2.354 0.113 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -1.949 1.154 0.214 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -1.297 1.012 -0.559 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.293 2.835 1.024 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.498 3.016 -1.275 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -1.209 2.626 -1.901 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -1.111 3.135 -2.780 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -0.456 2.971 -1.298 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -3.826 1.221 -2.573 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -3.694 2.686 -2.175 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.062 0.132 1.799 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.951 0.802 0.598 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.117 1.378 0.491 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.842 -0.797 1.987 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.515 0.270 -0.628 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.048 1.360 -1.561 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.646 0.987 -2.779 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.156 1.948 -3.656 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.088 3.298 -3.325 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.512 3.688 -2.120 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.998 2.728 -1.243 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.464 -0.630 -1.278 0.00 0.00 -0.023 A ATOM 34 C LIG 1 1.371 -0.095 -1.982 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.401 -0.931 -2.537 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.505 -2.312 -2.390 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.575 -2.859 -1.685 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.546 -2.024 -1.127 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -3.359 -1.134 0.897 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -4.006 -2.358 1.345 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -4.388 -2.371 2.281 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.426 -3.328 0.460 0.00 0.00 +0.210 C ATOM 43 O LIG 1 -4.231 -3.290 -0.750 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 -5.180 -4.453 1.115 0.00 0.00 +0.109 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10