REMARK Name = BDB022879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.576 -1.405 -3.588 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.541 -0.295 -2.528 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.527 -0.853 -1.164 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.642 -1.062 -0.359 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.594 -1.832 0.605 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.294 -1.542 -0.753 0.00 0.00 +0.163 C ATOM 7 C LIG 1 0.981 -0.961 -1.324 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.943 0.054 -2.262 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.168 0.506 -2.694 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.341 -0.004 -2.276 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.284 -1.009 -1.397 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.144 -1.500 -0.894 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.346 0.655 -2.725 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.953 -0.354 -0.717 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.771 -0.042 0.560 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.212 0.422 0.222 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.803 -0.209 -0.971 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -8.254 -0.323 -0.840 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -6.186 -1.493 -1.283 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.735 -1.252 -1.695 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.067 0.968 1.463 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -3.606 0.566 2.726 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.949 1.467 3.566 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.742 2.782 3.155 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.188 3.194 1.902 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.843 2.293 1.060 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 4.501 -1.526 -1.000 0.00 0.00 -0.305 N ATOM 28 H LIG 1 5.221 -0.874 -1.286 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.555 -1.974 0.387 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 C LIG 1 5.981 -1.839 0.940 0.00 0.00 +0.233 C ATOM 31 N LIG 1 6.512 -0.554 1.072 0.00 0.00 -0.300 N ATOM 32 C LIG 1 5.749 0.689 0.913 0.00 0.00 +0.108 C ATOM 33 C LIG 1 6.268 1.792 1.831 0.00 0.00 +0.019 C ATOM 34 C LIG 1 7.747 2.093 1.591 0.00 0.00 +0.003 C ATOM 35 C LIG 1 8.524 0.887 1.065 0.00 0.00 +0.019 C ATOM 36 C LIG 1 7.904 -0.432 1.506 0.00 0.00 +0.108 C ATOM 37 O LIG 1 6.631 -2.842 1.247 0.00 0.00 -0.274 OA ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 5