REMARK Name = BDB027028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -0.830 2.335 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.740 -2.183 1.675 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.072 -3.290 2.476 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.316 -4.539 1.903 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.236 -4.700 0.522 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.915 -3.613 -0.286 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.671 -2.362 0.284 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.492 0.112 1.587 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.137 1.190 1.106 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 5.401 1.222 -0.398 0.00 0.00 +0.006 A ATOM 11 C LIG 1 5.346 0.029 0.343 0.00 0.00 +0.036 A ATOM 12 C LIG 1 4.123 -0.358 0.909 0.00 0.00 +0.048 A ATOM 13 C LIG 1 2.954 0.389 0.771 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.905 -0.304 1.470 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.487 -1.439 2.012 0.00 0.00 +0.095 A ATOM 16 C LIG 1 3.021 1.584 0.025 0.00 0.00 +0.011 A ATOM 17 N LIG 1 3.812 -1.461 1.665 0.00 0.00 -0.360 N ATOM 18 H LIG 1 4.474 -2.183 1.921 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 4.237 1.986 -0.548 0.00 0.00 +0.011 A BRANCH 10 24 ATOM 20 C LIG 1 9.053 3.561 -2.812 0.00 0.00 +0.174 C ATOM 21 N LIG 1 8.246 2.655 -2.041 0.00 0.00 -0.254 N ATOM 22 N LIG 1 8.793 1.548 -1.515 0.00 0.00 -0.065 NA ATOM 23 N LIG 1 7.832 0.907 -0.864 0.00 0.00 -0.130 NA ATOM 24 C LIG 1 6.667 1.628 -0.988 0.00 0.00 +0.113 A ATOM 25 C LIG 1 6.921 2.753 -1.742 0.00 0.00 +0.138 A ENDBRANCH 10 24 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 -1.746 -0.143 2.777 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -2.067 -0.614 3.622 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.875 -0.126 1.836 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -2.708 0.714 0.564 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -3.976 0.722 -0.264 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -4.840 1.827 -0.229 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.011 1.834 -0.987 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -6.325 0.724 -1.775 0.00 0.00 +0.105 A ATOM 34 C LIG 1 -5.472 -0.381 -1.828 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -4.302 -0.380 -1.069 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 S LIG 1 -7.811 0.720 -2.741 0.00 0.00 +0.056 S ATOM 37 O LIG 1 -7.610 -0.127 -3.893 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 -8.299 2.076 -2.847 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 N LIG 1 -8.881 -0.064 -1.702 0.00 0.00 -0.204 NA ATOM 40 H LIG 1 -9.618 0.592 -1.438 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -8.421 -0.469 -0.888 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10