REMARK Name = BDB052559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.923 -0.023 0.594 0.00 0.00 +0.195 A ATOM 2 N LIG 1 2.102 -0.639 0.725 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 2.054 -1.943 1.042 0.00 0.00 +0.222 A ATOM 4 C LIG 1 0.889 -2.639 1.236 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.256 -1.901 1.095 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -0.270 -0.598 0.770 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 0.984 1.700 0.162 0.00 0.00 -0.071 S BRANCH 7 8 ATOM 8 C LIG 1 -0.787 2.166 0.382 0.00 0.00 +0.162 C BRANCH 8 9 ATOM 9 C LIG 1 -1.183 2.084 1.854 0.00 0.00 +0.318 C ATOM 10 O LIG 1 -2.315 1.816 2.238 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.198 2.410 2.728 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 0.656 2.568 2.273 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -0.981 3.594 -0.154 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 -2.459 3.992 -0.244 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 -2.297 5.551 -2.260 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -2.672 5.406 -0.793 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 3.223 -2.665 1.176 0.00 0.00 -0.476 OA BRANCH 17 18 ATOM 18 C LIG 1 4.426 -1.903 1.016 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 4.815 -1.810 -0.461 0.00 0.00 +0.044 C BRANCH 19 20 ATOM 20 C LIG 1 6.144 -1.075 -0.706 0.00 0.00 -0.008 C ATOM 21 C LIG 1 6.071 0.417 -0.354 0.00 0.00 +0.003 C ATOM 22 C LIG 1 7.425 1.114 -0.519 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.332 0.458 -1.559 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.528 -0.172 -2.685 0.00 0.00 +0.000 C ATOM 25 C LIG 1 6.577 -1.258 -2.176 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 26 ATOM 26 O LIG 1 -1.447 -2.573 1.285 0.00 0.00 -0.476 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.592 -1.711 1.286 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -3.835 -2.590 1.430 0.00 0.00 +0.044 C BRANCH 28 29 ATOM 29 C LIG 1 -5.143 -1.798 1.635 0.00 0.00 -0.008 C ATOM 30 C LIG 1 -6.335 -2.757 1.824 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.763 -3.443 0.527 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.030 -2.435 -0.587 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.850 -1.490 -0.796 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.455 -0.800 0.508 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 15