REMARK Name = BDB041521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.781 -0.928 -3.603 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -0.680 -2.178 -4.325 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.889 0.356 -4.258 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.274 -1.807 -2.721 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -2.151 -1.018 -2.457 0.00 0.00 +0.150 A ATOM 6 C LIG 1 -2.068 -0.265 -1.270 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -3.087 -0.302 -0.302 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -4.186 -1.130 -0.559 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.284 -1.859 -1.754 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -2.931 0.479 1.007 0.00 0.00 +0.112 C ATOM 11 N LIG 1 -2.201 1.768 0.853 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -2.974 2.749 0.076 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -1.901 2.328 2.195 0.00 0.00 +0.113 C ATOM 14 C LIG 1 -2.774 1.790 3.345 0.00 0.00 +0.175 C ATOM 15 O LIG 1 -4.125 1.605 2.926 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -4.231 0.651 1.854 0.00 0.00 +0.183 C ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -4.441 -3.312 -4.173 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.336 -2.455 -3.919 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 0.524 -0.897 -2.578 0.00 0.00 -0.180 N ATOM 20 H LIG 1 0.379 -1.113 -1.594 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 1.854 -0.702 -2.981 0.00 0.00 +0.281 C ATOM 22 O LIG 1 2.227 -0.530 -4.129 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 2.796 -0.726 -1.818 0.00 0.00 +0.131 A ATOM 24 N LIG 1 2.216 -0.869 -0.590 0.00 0.00 -0.208 NA ATOM 25 C LIG 1 3.047 -0.870 0.473 0.00 0.00 +0.220 A ATOM 26 C LIG 1 4.434 -0.773 0.375 0.00 0.00 +0.035 A ATOM 27 C LIG 1 4.988 -0.625 -0.905 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.161 -0.600 -2.023 0.00 0.00 +0.033 A BRANCH 25 29 ATOM 29 O LIG 1 2.507 -0.986 1.738 0.00 0.00 -0.479 OA ATOM 30 C LIG 1 1.087 -0.885 1.764 0.00 0.00 +0.279 C ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 C LIG 1 5.318 -0.771 1.592 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 5.581 0.586 2.048 0.00 0.00 -0.267 N ATOM 33 N LIG 1 6.643 1.265 1.564 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 6.581 2.439 2.197 0.00 0.00 +0.134 A ATOM 35 C LIG 1 5.498 2.511 3.091 0.00 0.00 +0.041 A ATOM 36 C LIG 1 4.872 1.293 2.979 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 8