REMARK Name = BDB011404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.511 -0.737 -0.804 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.502 -0.611 0.155 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.677 -0.885 -0.474 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.119 -0.908 -0.108 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.689 -1.371 -1.413 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.696 -1.548 -2.410 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.803 -1.915 -3.568 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.451 -1.233 -1.769 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.919 -1.148 -2.002 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.092 -1.584 -1.623 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -5.021 -1.828 -0.591 0.00 0.00 +0.237 A ATOM 12 N LIG 1 -6.355 -1.993 -0.787 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -6.807 -1.927 -2.057 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -5.985 -1.709 -3.145 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -6.634 -1.631 -4.732 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.621 -1.538 -2.924 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -4.555 -1.994 0.698 0.00 0.00 -0.478 OA ATOM 18 C LIG 1 -5.580 -2.237 1.658 0.00 0.00 +0.279 C ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.524 0.764 -0.661 0.00 0.00 +0.228 A ATOM 20 C LIG 1 2.932 -0.481 -0.589 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.819 -1.506 -0.359 0.00 0.00 +0.129 A ATOM 22 N LIG 1 5.143 -1.331 -0.165 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.627 -0.079 -0.224 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.842 0.983 -0.468 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.997 0.123 -0.051 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.691 -0.966 0.616 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.368 1.475 0.333 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.415 3.067 -1.107 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.704 1.846 -0.934 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.624 0.464 0.319 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -3.073 0.667 1.634 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.525 1.923 2.050 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.531 2.998 1.158 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.083 2.812 -0.151 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.632 1.556 -0.567 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.992 4.286 1.587 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.363 5.327 1.941 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.613 -0.279 1.576 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.580 -1.176 2.351 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.890 1.202 1.822 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8