REMARK Name = BDB045547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.534 0.346 1.534 0.00 0.00 -0.489 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 6.686 -0.110 1.639 0.00 0.00 -0.042 A ATOM 3 C LIG 1 5.992 0.656 2.583 0.00 0.00 +0.007 A ATOM 4 C LIG 1 4.603 0.777 2.506 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.885 0.139 1.492 0.00 0.00 +0.121 A ATOM 6 C LIG 1 4.571 -0.626 0.550 0.00 0.00 +0.046 A ATOM 7 C LIG 1 5.963 -0.750 0.623 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 8.190 -0.212 1.690 0.00 0.00 +0.083 C BRANCH 8 12 ATOM 9 O LIG 1 11.957 2.466 -0.621 0.00 0.00 -0.260 OA ATOM 10 C LIG 1 10.900 2.027 -0.206 0.00 0.00 +0.291 A ATOM 11 S LIG 1 10.731 0.631 0.860 0.00 0.00 -0.028 S ATOM 12 C LIG 1 8.964 0.789 0.879 0.00 0.00 +0.058 A ATOM 13 C LIG 1 8.606 1.840 0.117 0.00 0.00 +0.204 A ATOM 14 N LIG 1 9.644 2.500 -0.463 0.00 0.00 -0.287 N ATOM 15 H LIG 1 9.501 3.303 -1.055 0.00 0.00 +0.172 HD BRANCH 13 16 ATOM 16 O LIG 1 7.381 2.346 -0.165 0.00 0.00 -0.493 OA ATOM 17 H LIG 1 6.699 1.828 0.295 0.00 0.00 +0.294 HD ENDBRANCH 13 16 ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 18 ATOM 18 C LIG 1 1.745 -0.301 0.536 0.00 0.00 +0.272 C BRANCH 18 19 ATOM 19 C LIG 1 0.280 0.043 0.768 0.00 0.00 +0.303 C BRANCH 19 20 ATOM 20 O LIG 1 -0.509 -0.600 -0.233 0.00 0.00 -0.390 OA BRANCH 20 21 ATOM 21 N LIG 1 -1.855 -0.274 -0.011 0.00 0.00 -0.092 NA ATOM 22 C LIG 1 -2.579 -0.849 -0.917 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 C LIG 1 -4.046 -0.703 -0.961 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -4.720 0.070 -0.014 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -6.111 0.191 -0.079 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.850 -0.454 -1.085 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -6.150 -1.226 -2.028 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.758 -1.353 -1.970 0.00 0.00 +0.010 A BRANCH 26 29 ATOM 29 C LIG 1 -8.315 -0.325 -1.150 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -9.119 -0.630 -0.038 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -10.510 -0.509 -0.099 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -11.121 -0.079 -1.273 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.344 0.230 -2.386 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.953 0.108 -2.325 0.00 0.00 +0.008 A ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 10