REMARK Name = BDB044817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.408 0.090 -2.075 0.00 0.00 +0.245 C ATOM 2 N LIG 1 -0.634 1.109 -1.174 0.00 0.00 -0.306 N ATOM 3 H LIG 1 0.156 1.688 -0.905 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.210 -0.782 -2.374 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -0.134 1.297 -4.697 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.057 0.753 -3.957 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.933 0.128 -2.701 0.00 0.00 +0.044 A ATOM 8 C LIG 1 2.049 -0.424 -2.026 0.00 0.00 -0.017 A ATOM 9 C LIG 1 1.867 -1.145 -0.712 0.00 0.00 +0.046 C ATOM 10 C LIG 1 3.332 -0.271 -2.603 0.00 0.00 +0.037 A ATOM 11 C LIG 1 3.448 0.358 -3.848 0.00 0.00 +0.024 A ATOM 12 C LIG 1 2.328 0.854 -4.521 0.00 0.00 +0.006 A BRANCH 10 13 ATOM 13 N LIG 1 4.460 -0.758 -1.904 0.00 0.00 -0.285 N ATOM 14 H LIG 1 4.295 -1.175 -0.994 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 5.802 -0.631 -2.228 0.00 0.00 +0.227 C ATOM 16 O LIG 1 6.261 -0.063 -3.215 0.00 0.00 -0.275 OA BRANCH 15 17 ATOM 17 C LIG 1 6.736 -1.355 -1.262 0.00 0.00 +0.170 C BRANCH 17 18 ATOM 18 S LIG 1 6.224 -1.121 0.477 0.00 0.00 -0.116 S BRANCH 18 19 ATOM 19 C LIG 1 7.550 -1.991 1.291 0.00 0.00 +0.008 A ATOM 20 C LIG 1 8.866 -1.519 1.234 0.00 0.00 +0.015 A ATOM 21 C LIG 1 9.890 -2.202 1.895 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.603 -3.357 2.621 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.293 -3.829 2.688 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.268 -3.145 2.029 0.00 0.00 +0.015 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 -1.856 1.168 -0.342 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -2.212 2.669 -0.130 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 O LIG 1 -2.186 3.344 -1.404 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -1.637 2.792 -1.994 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -3.562 2.987 0.555 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 -3.541 2.577 1.916 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -3.006 3.227 2.406 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.774 2.387 -0.183 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 -6.173 2.726 0.376 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -6.513 1.956 1.652 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -6.388 4.226 0.580 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -1.611 0.386 0.967 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -2.784 -0.503 1.431 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -3.015 -1.710 0.513 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.224 -2.548 0.944 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.578 -2.403 2.422 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.331 -2.223 3.275 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.531 -0.979 2.878 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 2 25 TORSDOF 14