@MOLECULE 76968727 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 5.0373 9.0593 -1.2558 S.3 1 noname -0.0111 2 O1 -0.5283 9.9594 -3.4294 O.3 1 noname -0.2699 3 O2 5.8448 9.8080 2.1539 O.2 1 noname -0.2838 4 O3 -4.9363 7.5513 -6.0940 O.2 1 noname -0.2875 5 O4 7.6469 9.1900 -1.8753 O.2 1 noname -0.2742 6 N1 -2.8840 8.0295 -5.1648 N.3 1 noname 0.0502 7 N2 6.9245 9.9331 0.1830 N.3 1 noname 0.0878 8 N3 -1.6428 9.7874 -6.1755 N.2 1 noname -0.2143 9 C1 4.5224 10.1074 0.1638 C.3 1 noname 0.0916 10 C2 3.1874 9.7995 0.8851 C.3 1 noname -0.0070 11 C3 2.0811 9.8534 -0.0875 C.2 1 noname -0.0646 12 C4 5.7869 9.9750 0.9156 C.2 1 noname 0.0909 13 C5 -1.7783 8.8506 -5.2028 C.2 1 noname 0.0015 14 C6 1.3962 11.0328 -0.4679 C.2 1 noname -0.0468 15 C7 1.7450 8.6541 -0.7356 C.2 1 noname -0.0468 16 C8 -0.6538 8.8058 -4.2487 C.3 1 noname 0.1065 17 C9 0.2812 9.8500 -2.2977 C.2 1 noname 0.0004 18 C10 -3.7855 9.2439 -7.0794 C.2 1 noname 0.0278 19 C11 -2.5959 10.0004 -7.1158 C.2 1 noname 0.0385 20 C12 -3.8830 8.2378 -6.0922 C.2 1 noname 0.0536 21 C13 0.5156 11.0263 -1.5667 C.2 1 noname -0.0285 22 C14 0.8952 8.6591 -1.8351 C.2 1 noname -0.0285 23 C15 6.7483 9.4102 -1.0427 C.2 1 noname 0.0849 24 C16 -3.1138 6.9328 -4.2262 C.3 1 noname 0.0009 25 C17 -4.8194 9.5505 -7.9971 C.2 1 noname -0.0062 26 C18 -2.4211 11.0076 -8.0857 C.2 1 noname -0.0061 27 C19 -4.6633 10.5866 -8.9347 C.2 1 noname -0.0443 28 C20 -3.4628 11.3082 -8.9874 C.2 1 noname -0.0329 29 H1 4.5192 11.1393 -0.1902 H 1 noname 0.0521 30 H2 3.0014 10.5215 1.6781 H 1 noname 0.0332 31 H3 3.2492 8.8226 1.3685 H 1 noname 0.0332 32 H4 1.5358 11.9048 0.0392 H 1 noname 0.0626 33 H5 2.1381 7.7669 -0.4406 H 1 noname 0.0626 34 H6 -0.8606 8.0266 -3.5524 H 1 noname 0.0651 35 H7 0.2836 8.5819 -4.7341 H 1 noname 0.0651 36 H8 0.0610 11.9009 -1.8557 H 1 noname 0.0650 37 H9 0.7813 7.7565 -2.2970 H 1 noname 0.0650 38 H10 7.8069 10.1831 0.5310 H 1 noname 0.1409 39 H11 -3.9882 7.1776 -3.6392 H 1 noname 0.0404 40 H12 -3.2947 6.0241 -4.7847 H 1 noname 0.0404 41 H13 -2.3337 6.6759 -3.5112 H 1 noname 0.0404 42 H14 -5.7028 9.0349 -7.9867 H 1 noname 0.0631 43 H15 -1.5519 11.5427 -8.1261 H 1 noname 0.0645 44 H16 -5.4274 10.8063 -9.5737 H 1 noname 0.0622 45 H17 -3.3456 12.0578 -9.6698 H 1 noname 0.0623 @BOND 1 1 9 1 2 1 23 1 3 2 16 1 4 2 17 1 5 3 12 2 6 4 20 2 7 5 23 2 8 6 13 1 9 6 20 1 10 6 24 1 11 7 12 1 12 7 23 1 13 7 38 1 14 8 13 2 15 8 19 1 16 9 10 1 17 9 12 1 18 9 29 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 14 2 23 11 15 1 24 13 16 1 25 14 21 1 26 14 32 1 27 15 22 2 28 15 33 1 29 16 34 1 30 16 35 1 31 17 21 2 32 17 22 1 33 18 19 1 34 18 20 1 35 18 25 2 36 19 26 2 37 21 36 1 38 22 37 1 39 24 39 1 40 24 40 1 41 24 41 1 42 25 27 1 43 25 42 1 44 26 28 1 45 26 43 1 46 27 28 2 47 27 44 1 48 28 45 1 @SUBSTRUCTURE 1 noname 1