REMARK Name = BDB039548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.814 0.626 0.143 0.00 0.00 -0.281 N ATOM 2 C LIG 1 4.738 -0.654 0.673 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.644 -1.377 1.040 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.317 -1.021 0.699 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.718 -2.173 1.194 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.328 -2.289 1.085 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.607 -1.248 0.492 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.858 -1.144 0.191 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -1.810 -1.527 1.320 0.00 0.00 +0.274 C ATOM 10 F LIG 1 -1.527 -0.849 2.461 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -1.657 -2.850 1.615 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -3.281 -1.284 0.925 0.00 0.00 +0.161 C ATOM 13 N LIG 1 -3.541 -1.356 -0.539 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 -2.683 -2.368 -1.162 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -1.204 -1.950 -1.086 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -0.904 0.380 -0.077 0.00 0.00 +0.246 C ATOM 17 O LIG 1 0.402 0.815 -0.536 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 1.246 -0.105 0.017 0.00 0.00 +0.130 A ATOM 19 C LIG 1 2.603 0.016 0.106 0.00 0.00 +0.024 A ATOM 20 C LIG 1 3.520 1.091 -0.345 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 10.037 1.580 -1.326 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 8.873 1.437 -0.963 0.00 0.00 +0.219 C ATOM 23 N LIG 1 7.959 0.791 -1.759 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.313 0.420 -2.629 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 6.602 0.669 -1.562 0.00 0.00 +0.240 C ATOM 26 O LIG 1 5.889 0.191 -2.443 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.054 1.277 -0.262 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.129 1.280 0.825 0.00 0.00 +0.041 C ATOM 29 C LIG 1 8.351 2.033 0.323 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 -4.963 -1.613 -0.822 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -5.860 -0.466 -0.399 0.00 0.00 -0.031 A ATOM 32 C LIG 1 -5.714 0.795 -1.009 0.00 0.00 +0.032 A ATOM 33 C LIG 1 -6.560 1.823 -0.582 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -7.525 1.649 0.403 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -8.139 2.915 0.522 0.00 0.00 +0.142 A ATOM 36 N LIG 1 -7.619 3.822 -0.308 0.00 0.00 -0.181 NA ATOM 37 C LIG 1 -7.670 0.389 1.007 0.00 0.00 +0.012 A ATOM 38 N LIG 1 -6.667 3.134 -0.964 0.00 0.00 -0.277 N ATOM 39 H LIG 1 -6.120 3.619 -1.665 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 -6.832 -0.657 0.596 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3