REMARK Name = BDB050961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 1.558 -0.090 0.00 0.00 +0.109 C ATOM 2 N LIG 1 -0.658 1.190 -0.087 0.00 0.00 -0.255 N ATOM 3 C LIG 1 -1.519 1.331 0.976 0.00 0.00 +0.404 C ATOM 4 O LIG 1 -1.180 1.681 2.100 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 -1.132 0.906 -1.452 0.00 0.00 +0.113 C ATOM 6 C LIG 1 0.084 1.169 -2.376 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.894 -0.055 -2.814 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.942 2.104 -1.521 0.00 0.00 +0.030 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.774 -0.457 -1.640 0.00 0.00 -0.027 A ATOM 10 C LIG 1 -1.377 -1.582 -0.899 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.980 -2.824 -1.110 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.984 -2.960 -2.065 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -3.387 -1.855 -2.812 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.785 -0.613 -2.603 0.00 0.00 +0.005 A ENDBRANCH 5 9 BRANCH 1 15 ATOM 15 C LIG 1 1.335 2.577 0.930 0.00 0.00 +0.136 C BRANCH 15 16 ATOM 16 O LIG 1 0.449 3.699 1.076 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -0.295 3.378 1.624 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 1.761 2.101 2.338 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 2.438 0.733 2.549 0.00 0.00 +0.074 C ATOM 20 C LIG 1 1.427 -0.415 2.624 0.00 0.00 +0.017 C BRANCH 19 23 ATOM 21 N LIG 1 4.329 -0.667 1.913 0.00 0.00 -0.315 N ATOM 22 H LIG 1 4.104 -1.190 2.749 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 3.567 0.427 1.566 0.00 0.00 +0.216 C ATOM 24 O LIG 1 3.777 1.082 0.551 0.00 0.00 -0.276 OA BRANCH 21 25 ATOM 25 C LIG 1 5.385 -1.166 1.055 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 4.828 -2.110 -0.010 0.00 0.00 +0.018 C BRANCH 26 28 ATOM 27 C LIG 1 6.644 -1.750 -1.762 0.00 0.00 +0.004 C ATOM 28 C LIG 1 5.912 -2.748 -0.879 0.00 0.00 -0.002 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 3 29 ATOM 29 O LIG 1 -2.808 1.074 0.640 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.741 1.194 1.717 0.00 0.00 +0.269 C BRANCH 30 31 ATOM 31 C LIG 1 -5.122 0.859 1.209 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -6.212 1.687 1.510 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -7.494 1.364 1.057 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.699 0.208 0.306 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.625 -0.628 0.008 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.344 -0.307 0.460 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 12