REMARK Name = BDB000295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.243 -0.493 -0.614 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.067 0.276 -0.508 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.205 -0.319 -0.471 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.401 0.445 -0.395 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.632 -0.184 -0.220 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.589 -1.727 -0.027 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.444 -2.423 -0.520 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -2.614 -1.973 1.496 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.689 0.451 -0.143 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.279 -1.713 -0.536 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.876 -2.490 -0.660 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.130 -1.885 -0.696 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.776 -2.360 -0.774 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.929 -2.841 -0.130 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.979 -3.391 -0.868 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -7.062 -3.844 -0.224 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.923 -3.477 -2.250 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -4.795 -3.000 -2.896 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -4.720 -3.071 -4.232 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.734 -2.446 -2.181 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.270 0.515 0.487 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.559 0.157 -0.657 0.00 0.00 +0.043 A ATOM 23 C LIG 1 4.195 0.467 -1.863 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.390 1.070 -1.927 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.978 1.385 -0.777 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.482 1.114 0.430 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 3.597 0.166 -3.102 0.00 0.00 -0.343 N ATOM 28 H LIG 1 2.704 0.645 -3.172 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 3.413 -0.831 -3.159 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 7.215 1.992 -0.836 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.737 1.788 0.003 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.650 1.780 -1.723 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 4.269 -1.098 2.409 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.770 0.239 1.885 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.387 1.907 -0.458 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 -1.240 2.534 0.927 0.00 0.00 +0.047 C BRANCH 36 37 ATOM 37 C LIG 1 -1.274 4.057 0.847 0.00 0.00 +0.161 C BRANCH 37 38 ATOM 38 O LIG 1 -0.996 4.642 2.118 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 -2.132 4.695 2.971 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9