REMARK Name = BDB044218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.238 0.587 0.388 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.055 -0.300 0.221 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.334 0.670 0.271 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.710 -0.587 0.084 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.299 -1.704 -0.227 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.071 -1.280 -0.153 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.405 -1.039 0.587 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.288 -1.111 2.131 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.804 0.220 2.748 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.722 0.777 3.833 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.098 -0.270 4.874 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.554 -1.597 4.265 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.625 -1.568 2.741 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.223 -1.361 -1.703 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.976 -2.533 -2.049 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.334 -3.260 -2.112 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.839 -0.085 -2.345 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.180 0.155 -3.598 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.251 0.381 -3.375 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.351 -0.180 -2.621 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.559 0.979 -2.963 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.047 1.186 -2.822 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.522 1.968 -4.026 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.611 0.085 0.462 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.817 -0.756 -0.075 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.608 0.795 1.081 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.374 1.810 1.739 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.031 0.235 0.899 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.951 1.294 1.305 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.699 1.841 2.121 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.742 1.950 0.416 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.947 1.597 -0.734 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.250 3.044 1.023 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.165 3.928 0.324 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.461 3.198 -0.046 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.495 5.030 1.344 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.500 4.573 -0.898 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 4.261 -1.027 1.743 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.194 -2.304 0.922 0.00 0.00 -0.037 A ATOM 40 C LIG 1 3.143 -3.260 1.026 0.00 0.00 -0.015 A ATOM 41 C LIG 1 3.200 -4.419 0.206 0.00 0.00 -0.018 A ATOM 42 C LIG 1 2.188 -5.390 0.280 0.00 0.00 +0.008 A ATOM 43 C LIG 1 1.109 -5.238 1.147 0.00 0.00 +0.001 A ATOM 44 C LIG 1 1.031 -4.113 1.954 0.00 0.00 +0.001 A ATOM 45 C LIG 1 4.267 -4.603 -0.685 0.00 0.00 +0.008 A ATOM 46 C LIG 1 5.287 -3.663 -0.783 0.00 0.00 +0.001 A ATOM 47 C LIG 1 2.032 -3.139 1.896 0.00 0.00 +0.009 A ATOM 48 C LIG 1 5.253 -2.528 0.016 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 0.084 1.730 -0.629 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 0.441 1.329 -2.021 0.00 0.00 +0.061 A ATOM 51 N LIG 1 -0.461 0.670 -2.826 0.00 0.00 -0.241 NA ATOM 52 C LIG 1 0.205 0.392 -3.930 0.00 0.00 +0.196 A ATOM 53 N LIG 1 1.469 0.904 -3.900 0.00 0.00 -0.351 N ATOM 54 H LIG 1 2.160 0.829 -4.634 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 1.636 1.508 -2.686 0.00 0.00 +0.107 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 19