REMARK Name = BDB058963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.566 -1.360 -0.143 0.00 0.00 +0.164 A ATOM 2 N LIG 1 -4.909 -0.076 -0.347 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -3.923 0.814 -0.559 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.587 0.431 -0.592 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.466 1.402 -0.843 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -0.214 0.697 -1.359 0.00 0.00 +0.113 C ATOM 7 N LIG 1 0.131 -0.427 -0.491 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -0.906 -1.450 -0.359 0.00 0.00 +0.163 C ATOM 9 C LIG 1 1.431 -0.807 -0.173 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.731 -1.952 0.161 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -2.322 -0.912 -0.353 0.00 0.00 +0.067 A ATOM 12 N LIG 1 -3.303 -1.814 -0.137 0.00 0.00 -0.230 NA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 2.526 0.179 -0.236 0.00 0.00 +0.072 A ATOM 14 C LIG 1 2.444 1.403 0.421 0.00 0.00 +0.135 A ATOM 15 F LIG 1 1.339 1.753 1.096 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.511 2.295 0.383 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.682 1.950 -0.295 0.00 0.00 +0.007 A ATOM 18 C LIG 1 4.802 0.701 -0.925 0.00 0.00 -0.041 A ATOM 19 C LIG 1 3.708 -0.178 -0.899 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 6.074 0.312 -1.645 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 7.328 0.496 -0.800 0.00 0.00 +0.074 A ATOM 22 C LIG 1 7.670 -0.493 0.255 0.00 0.00 +0.011 A ATOM 23 C LIG 1 8.823 -0.253 1.000 0.00 0.00 +0.050 A ATOM 24 C LIG 1 9.214 -1.134 2.017 0.00 0.00 +0.014 A ATOM 25 C LIG 1 8.443 -2.263 2.289 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.288 -2.509 1.548 0.00 0.00 +0.001 A ATOM 27 C LIG 1 9.633 0.940 0.708 0.00 0.00 +0.272 A ATOM 28 O LIG 1 10.656 1.191 1.336 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 9.175 1.748 -0.303 0.00 0.00 -0.242 N ATOM 30 H LIG 1 9.725 2.574 -0.520 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 6.900 -1.629 0.532 0.00 0.00 +0.010 A ATOM 32 N LIG 1 8.054 1.548 -1.045 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 13 BRANCH 1 36 ATOM 33 C LIG 1 -7.621 -4.243 0.539 0.00 0.00 +0.116 A ATOM 34 N LIG 1 -6.342 -4.636 0.493 0.00 0.00 -0.240 NA ATOM 35 C LIG 1 -5.395 -3.685 0.275 0.00 0.00 +0.124 A ATOM 36 C LIG 1 -5.646 -2.327 0.091 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -6.996 -1.958 0.146 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -7.989 -2.915 0.372 0.00 0.00 +0.044 A BRANCH 33 39 ATOM 39 N LIG 1 -8.596 -5.218 0.768 0.00 0.00 -0.343 N ATOM 40 H LIG 1 -9.252 -5.234 -0.006 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -9.106 -4.997 1.616 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 1 36 BRANCH 3 42 ATOM 42 N LIG 1 -4.261 2.176 -0.733 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -5.561 2.364 -1.429 0.00 0.00 +0.134 C ATOM 44 C LIG 1 -6.699 2.649 -0.438 0.00 0.00 +0.178 C ATOM 45 O LIG 1 -6.484 3.839 0.340 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -5.094 4.125 0.561 0.00 0.00 +0.178 C ATOM 47 C LIG 1 -4.213 2.866 0.584 0.00 0.00 +0.134 C ENDBRANCH 3 42 TORSDOF 6