@MOLECULE 86278362 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0832 -2.9654 5.8215 O.3 1 noname -0.3789 2 O2 -0.5896 1.6897 -1.2716 O.2 1 noname -0.2969 3 O3 5.0337 7.6335 0.1836 O.3 1 noname -0.2140 4 O4 3.1782 6.3910 0.4770 O.2 1 noname -0.2496 5 O5 -2.2485 -4.9175 8.6737 O.3 1 noname -0.3821 6 N1 1.1039 0.9887 0.0221 N.3 1 noname -0.0805 7 N2 5.8122 6.0444 2.5075 N.3 1 noname -0.3194 8 C1 3.5722 3.7601 0.4803 C.3 1 noname -0.0501 9 C2 2.6341 2.6232 0.8905 C.3 1 noname -0.0401 10 C3 4.2379 4.3468 1.7267 C.3 1 noname -0.0283 11 C4 -0.4483 -0.2749 1.7666 C.3 1 noname -0.0449 12 C5 -1.4691 -0.9547 2.6813 C.3 1 noname -0.0506 13 C6 1.9684 2.0365 -0.3559 C.3 1 noname 0.0027 14 C7 -1.1779 0.4153 0.6124 C.3 1 noname 0.0212 15 C8 -0.7395 -1.6450 3.8355 C.3 1 noname -0.0296 16 C9 5.1760 5.4838 1.3165 C.3 1 noname 0.0912 17 C10 -0.2038 1.0640 -0.2605 C.2 1 noname 0.0372 18 C11 -1.7603 -2.3248 4.7503 C.3 1 noname 0.0468 19 C12 4.4105 6.5254 0.6377 C.2 1 noname 0.1437 20 C13 -2.0306 -3.5963 6.6705 C.3 1 noname 0.0701 21 C14 -1.3011 -4.2866 7.8247 C.3 1 noname 0.0697 22 C15 -1.5714 -5.5581 9.7449 C.3 1 noname 0.0357 23 H1 3.0007 4.5377 -0.0265 H 1 noname 0.0268 24 H2 4.3377 3.3746 -0.1930 H 1 noname 0.0268 25 H3 1.8687 3.0088 1.5639 H 1 noname 0.0279 26 H4 3.2056 1.8456 1.3973 H 1 noname 0.0279 27 H5 3.4725 4.7324 2.4001 H 1 noname 0.0288 28 H6 4.8094 3.5692 2.2335 H 1 noname 0.0288 29 H7 0.1134 0.4656 2.3360 H 1 noname 0.0271 30 H8 0.2370 -1.0229 1.3677 H 1 noname 0.0271 31 H9 -2.1544 -0.2068 3.0801 H 1 noname 0.0267 32 H10 -2.0308 -1.6952 2.1119 H 1 noname 0.0267 33 H11 1.3969 2.8141 -0.8627 H 1 noname 0.0432 34 H12 2.7339 1.6509 -1.0293 H 1 noname 0.0432 35 H13 -1.8631 1.1633 1.0112 H 1 noname 0.0361 36 H14 -1.7396 -0.3252 0.0429 H 1 noname 0.0361 37 H15 -0.1778 -0.9045 4.4049 H 1 noname 0.0290 38 H16 -0.0543 -2.3929 3.4367 H 1 noname 0.0290 39 H17 5.9415 5.0982 0.6432 H 1 noname 0.0571 40 H18 1.4558 0.2133 0.4868 H 1 noname 0.1309 41 H19 -2.4456 -1.5768 5.1491 H 1 noname 0.0566 42 H20 -2.3220 -3.0653 4.1808 H 1 noname 0.0566 43 H21 6.4388 6.8039 2.2335 H 1 noname 0.1191 44 H22 5.0944 6.4059 3.1389 H 1 noname 0.1191 45 H23 -2.7159 -2.8484 7.0693 H 1 noname 0.0590 46 H24 -2.5923 -4.3368 6.1010 H 1 noname 0.0590 47 H25 -0.7394 -3.5461 8.3941 H 1 noname 0.0590 48 H26 -0.6158 -5.0345 7.4258 H 1 noname 0.0590 49 H27 4.6884 8.1013 -0.6053 H 1 noname 0.2213 50 H28 -2.2986 -6.0424 10.3966 H 1 noname 0.0529 51 H29 -1.0097 -4.8176 10.3143 H 1 noname 0.0529 52 H30 -0.8861 -6.3061 9.3460 H 1 noname 0.0529 @BOND 1 1 18 1 2 1 20 1 3 2 17 2 4 3 19 1 5 3 49 1 6 4 19 2 7 5 21 1 8 5 22 1 9 6 13 1 10 6 17 1 11 6 40 1 12 16 7 1 13 7 43 1 14 7 44 1 15 8 9 1 16 8 10 1 17 8 23 1 18 8 24 1 19 9 13 1 20 9 25 1 21 9 26 1 22 10 16 1 23 10 27 1 24 10 28 1 25 11 12 1 26 11 14 1 27 11 29 1 28 11 30 1 29 12 15 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 17 1 35 14 35 1 36 14 36 1 37 15 18 1 38 15 37 1 39 15 38 1 40 16 19 1 41 16 39 1 42 18 41 1 43 18 42 1 44 20 21 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 50 1 50 22 51 1 51 22 52 1 @SUBSTRUCTURE 1 noname 1