REMARK Name = BDB000408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.966 -0.951 -1.998 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.642 -1.232 -3.274 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.994 -2.193 -3.234 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.488 -0.664 -3.338 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.808 -1.444 -0.780 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.196 -2.809 -0.964 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.383 -3.343 -0.992 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.073 -0.591 -0.574 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.866 -0.982 0.701 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.417 0.288 1.356 0.00 0.00 +0.217 C ATOM 11 N LIG 1 4.513 0.226 2.730 0.00 0.00 -0.312 N ATOM 12 H LIG 1 4.340 -0.658 3.194 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.776 1.274 0.716 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.092 1.321 3.508 0.00 0.00 +0.079 C ATOM 15 C LIG 1 4.715 1.165 4.980 0.00 0.00 +0.028 C BRANCH 14 16 ATOM 16 C LIG 1 6.617 1.389 3.333 0.00 0.00 +0.117 C BRANCH 16 17 ATOM 17 C LIG 1 7.027 2.765 2.867 0.00 0.00 +0.212 C ATOM 18 O LIG 1 7.479 3.620 3.619 0.00 0.00 -0.276 OA ATOM 19 N LIG 1 6.841 3.004 1.538 0.00 0.00 -0.329 N ATOM 20 H LIG 1 6.162 2.446 1.015 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 6.982 3.954 1.222 0.00 0.00 +0.145 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 4.988 -2.026 0.433 0.00 0.00 -0.005 C ATOM 23 C LIG 1 5.491 -2.681 1.724 0.00 0.00 +0.008 C ATOM 24 C LIG 1 6.183 -1.470 -0.348 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.425 -1.624 -2.014 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.431 -1.062 -3.062 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.724 -1.943 -3.152 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -2.410 -3.413 -3.482 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.709 -1.430 -4.213 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -1.710 0.458 -2.851 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -3.851 0.997 0.288 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -2.959 1.713 1.111 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -1.685 2.027 0.632 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -1.291 1.624 -0.646 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.155 0.894 -1.470 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -3.444 0.610 -0.996 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -3.430 2.063 2.353 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -2.575 2.823 3.193 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -5.087 0.742 0.828 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.048 -0.009 0.087 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -6.861 0.892 -0.845 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -7.731 1.882 -0.070 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -9.925 0.967 -0.077 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -8.745 1.208 0.677 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21