REMARK Name = BDB034247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.319 1.677 -0.633 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.766 1.323 0.123 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.059 1.412 -0.402 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.115 1.083 0.430 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.582 1.079 0.150 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -5.146 0.674 1.433 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -4.169 0.401 2.377 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.320 -0.038 3.501 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.877 0.697 1.749 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.608 0.623 2.292 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.538 0.956 1.461 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.546 0.312 1.633 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.563 1.181 0.875 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.315 2.288 0.403 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.831 0.657 0.765 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.493 1.230 0.259 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -9.201 -0.653 0.930 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -10.296 -1.054 0.549 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -8.207 -1.551 1.626 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -6.779 -1.159 1.283 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 1.547 -0.446 -1.116 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.630 0.705 -1.651 0.00 0.00 +0.190 C ATOM 23 C LIG 1 1.253 1.460 -2.828 0.00 0.00 +0.046 C ATOM 24 C LIG 1 1.621 0.520 -3.969 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.511 -0.634 -3.521 0.00 0.00 +0.002 C ATOM 26 C LIG 1 1.956 -1.358 -2.297 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 4.565 -0.701 -0.350 0.00 0.00 +0.050 C ATOM 28 C LIG 1 3.796 0.613 -0.646 0.00 0.00 +0.094 C ATOM 29 N LIG 1 2.562 0.013 -0.142 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 3.315 -1.081 0.487 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 8.564 -0.452 1.554 0.00 0.00 +0.055 A ATOM 32 C LIG 1 8.232 0.388 0.494 0.00 0.00 +0.057 A ATOM 33 C LIG 1 6.968 0.292 -0.087 0.00 0.00 +0.128 A ATOM 34 F LIG 1 6.684 1.106 -1.116 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.989 -0.618 0.349 0.00 0.00 -0.007 A ATOM 36 C LIG 1 6.364 -1.461 1.414 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.628 -1.380 2.013 0.00 0.00 +0.019 A BRANCH 31 39 ATOM 38 N LIG 1 10.907 -0.305 2.655 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 9.859 -0.369 2.163 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6