REMARK Name = BDB037196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.118 0.126 1.829 0.00 0.00 +0.078 S ATOM 2 O LIG 1 1.204 -0.829 2.907 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 1.303 1.544 2.078 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 2.158 -1.462 -0.199 0.00 0.00 +0.147 A ATOM 5 C LIG 1 2.313 -0.333 0.599 0.00 0.00 +0.150 A ATOM 6 C LIG 1 3.449 0.479 0.444 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.438 0.189 -0.520 0.00 0.00 -0.014 A ATOM 8 C LIG 1 4.250 -0.948 -1.321 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.118 -1.756 -1.170 0.00 0.00 +0.048 A BRANCH 4 11 ATOM 10 C LIG 1 1.339 -3.449 0.622 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.055 -2.263 -0.129 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 7 12 ATOM 12 C LIG 1 5.675 1.086 -0.630 0.00 0.00 +0.091 C ATOM 13 C LIG 1 6.442 0.955 -1.955 0.00 0.00 +0.047 C BRANCH 12 14 ATOM 14 C LIG 1 6.609 0.772 0.524 0.00 0.00 +0.025 C ATOM 15 C LIG 1 6.509 1.466 1.866 0.00 0.00 +0.007 C ATOM 16 C LIG 1 7.676 1.751 0.962 0.00 0.00 +0.007 C ENDBRANCH 12 14 BRANCH 12 17 ATOM 17 O LIG 1 5.257 2.455 -0.562 0.00 0.00 -0.384 OA ATOM 18 H LIG 1 4.448 2.534 -1.094 0.00 0.00 +0.211 HD ENDBRANCH 12 17 ENDBRANCH 7 12 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.343 0.069 1.033 0.00 0.00 -0.180 N ATOM 20 H LIG 1 -0.650 1.008 0.795 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 -1.317 -0.942 1.177 0.00 0.00 +0.281 C ATOM 22 O LIG 1 -1.185 -1.930 1.880 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.560 -0.729 0.360 0.00 0.00 +0.131 A ATOM 24 N LIG 1 -3.694 -1.279 0.862 0.00 0.00 -0.208 NA ATOM 25 C LIG 1 -4.837 -1.092 0.173 0.00 0.00 +0.220 A ATOM 26 C LIG 1 -4.913 -0.381 -1.021 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -3.728 0.178 -1.516 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -2.534 0.004 -0.822 0.00 0.00 +0.033 A BRANCH 25 29 ATOM 29 O LIG 1 -6.010 -1.627 0.668 0.00 0.00 -0.479 OA ATOM 30 C LIG 1 -5.836 -2.338 1.891 0.00 0.00 +0.279 C ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 C LIG 1 -6.216 -0.175 -1.742 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 -6.807 1.108 -1.394 0.00 0.00 -0.267 N ATOM 33 N LIG 1 -6.498 2.211 -2.111 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -7.218 3.175 -1.530 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -7.987 2.697 -0.454 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -7.704 1.354 -0.391 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 10