REMARK Name = BDB034065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.391 -0.118 -0.530 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.684 -1.101 -0.509 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.406 -1.017 -0.007 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.107 -1.701 0.682 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.100 -0.331 -1.371 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.578 -2.117 0.243 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 2.246 -4.214 -0.050 0.00 0.00 +0.213 C ATOM 8 N LIG 1 2.771 -3.236 0.767 0.00 0.00 -0.304 N ATOM 9 H LIG 1 2.784 -3.391 1.767 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.392 -4.216 -1.267 0.00 0.00 -0.276 OA BRANCH 7 12 ATOM 11 C LIG 1 0.841 -6.299 -0.205 0.00 0.00 +0.013 C ATOM 12 C LIG 1 1.465 -5.264 0.714 0.00 0.00 +0.092 C ENDBRANCH 7 12 ENDBRANCH 6 8 BRANCH 6 13 ATOM 13 C LIG 1 4.777 -2.559 -0.606 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 5.898 -1.563 -0.536 0.00 0.00 +0.082 A ATOM 15 S LIG 1 6.532 -0.853 -1.964 0.00 0.00 -0.072 S ATOM 16 C LIG 1 7.667 0.035 -1.023 0.00 0.00 +0.039 A ATOM 17 C LIG 1 7.488 -0.284 0.322 0.00 0.00 +0.078 A ATOM 18 C LIG 1 8.324 0.327 1.276 0.00 0.00 +0.029 A ATOM 19 C LIG 1 9.312 1.229 0.864 0.00 0.00 +0.006 A ATOM 20 C LIG 1 9.486 1.544 -0.489 0.00 0.00 -0.044 A ATOM 21 C LIG 1 8.652 0.942 -1.449 0.00 0.00 +0.021 A ATOM 22 N LIG 1 6.479 -1.199 0.588 0.00 0.00 -0.244 NA BRANCH 20 23 ATOM 23 C LIG 1 10.582 2.515 -0.897 0.00 0.00 +0.013 C ATOM 24 C LIG 1 11.665 1.813 -1.720 0.00 0.00 +0.012 C ATOM 25 C LIG 1 10.025 3.725 -1.651 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.687 0.048 0.561 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.572 1.084 0.352 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.651 1.429 -0.600 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -0.746 -0.691 1.546 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.803 1.167 1.137 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -3.904 0.497 0.286 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -4.892 -0.126 1.024 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -4.565 -0.532 1.895 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -3.919 0.582 -0.942 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.973 -0.872 0.376 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -5.425 -2.214 -0.170 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -4.325 -2.671 0.139 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -6.278 -2.976 -0.916 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.873 -3.815 -1.314 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -7.068 -2.578 -1.405 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 -6.777 -0.026 -0.637 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -8.261 0.140 -0.233 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -9.063 0.715 -1.401 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -8.405 1.058 0.989 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -3.149 2.634 1.419 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -4.324 2.800 2.389 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -4.553 4.275 2.735 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 -5.661 4.494 3.769 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 -6.981 4.107 3.284 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 -7.002 3.110 3.081 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -7.178 4.583 2.405 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 30 45 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 52 ATOM 52 C LIG 1 -0.200 -0.610 -1.859 0.00 0.00 +0.028 C ATOM 53 C LIG 1 -0.896 -1.963 -1.769 0.00 0.00 +0.006 C ENDBRANCH 1 52 TORSDOF 20