REMARK Name = BDB041489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.799 0.365 2.990 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.556 1.314 2.723 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.148 -0.733 2.389 0.00 0.00 +0.282 C ATOM 4 O LIG 1 -0.643 -1.849 2.331 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.211 -0.439 1.822 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.611 -1.261 0.818 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.801 -1.008 0.239 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.640 0.034 0.620 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.205 0.866 1.659 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.977 0.630 2.272 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.224 -1.815 -0.798 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 2.305 -2.859 -1.114 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.944 0.301 -0.079 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 4.773 1.283 -1.140 0.00 0.00 -0.265 N ATOM 15 N LIG 1 4.891 2.598 -0.864 0.00 0.00 -0.156 NA ATOM 16 C LIG 1 4.710 3.188 -2.040 0.00 0.00 +0.138 A ATOM 17 C LIG 1 4.466 2.260 -3.070 0.00 0.00 +0.064 A ATOM 18 C LIG 1 4.516 1.030 -2.458 0.00 0.00 +0.110 A BRANCH 16 19 ATOM 19 N LIG 1 4.747 4.513 -2.219 0.00 0.00 -0.342 N ATOM 20 H LIG 1 4.273 4.933 -3.007 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 4.705 5.074 -1.375 0.00 0.00 +0.144 HD ENDBRANCH 16 19 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 S LIG 1 -2.418 0.293 3.440 0.00 0.00 +0.096 S ATOM 23 O LIG 1 -2.802 1.673 3.670 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 -2.523 -0.696 4.493 0.00 0.00 -0.148 OA BRANCH 22 26 ATOM 25 C LIG 1 -4.321 -1.104 1.977 0.00 0.00 +0.165 A ATOM 26 C LIG 1 -3.232 -0.256 1.952 0.00 0.00 +0.239 A ATOM 27 N LIG 1 -2.613 0.197 0.814 0.00 0.00 -0.228 NA ATOM 28 C LIG 1 -3.110 -0.220 -0.374 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -4.228 -1.060 -0.433 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -4.840 -1.492 0.748 0.00 0.00 +0.051 A BRANCH 28 31 ATOM 31 C LIG 1 -2.399 0.249 -1.649 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -1.211 1.183 -1.326 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.378 1.027 -2.549 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -1.845 -0.968 -2.414 0.00 0.00 +0.017 C ENDBRANCH 28 31 BRANCH 25 36 ATOM 35 C LIG 1 -4.650 -2.853 3.430 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -4.938 -1.485 3.128 0.00 0.00 -0.492 OA ENDBRANCH 25 36 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9