@MOLECULE 58473850 56 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.9159 1.4093 1.3224 O.3 1 noname -0.3746 2 O2 7.3717 -1.2657 0.6219 O.3 1 noname -0.2770 3 O3 10.4372 1.7516 -0.8470 O.2 1 noname -0.2866 4 O4 5.0339 1.8945 -0.6661 O.2 1 noname -0.2837 5 O5 11.3402 -0.7009 -0.7044 O.2 1 noname -0.2887 6 C1 8.0510 1.8654 -0.8471 C.3 1 noname 0.0682 7 C2 7.0912 0.9559 -0.0325 C.3 1 noname 0.1798 8 C3 7.8937 -0.2343 0.0621 C.2 1 noname 0.0394 9 C4 9.3375 1.1687 -0.6792 C.2 1 noname 0.1419 10 C5 7.9872 3.3401 -0.3554 C.3 1 noname -0.0210 11 C6 9.1824 -0.1489 -0.2934 C.2 1 noname 0.1211 12 C7 5.7261 0.8429 -0.6347 C.2 1 noname 0.1635 13 C8 10.2319 -1.1190 -0.2863 C.2 1 noname 0.1395 14 C9 5.0859 -0.4165 -1.1123 C.3 1 noname 0.0279 15 C10 10.3493 -2.5818 0.0845 C.3 1 noname 0.0133 16 C11 8.7885 4.3200 -1.0755 C.2 1 noname -0.0833 17 C12 9.2014 -3.5679 0.5365 C.3 1 noname -0.0398 18 C13 8.8981 5.6298 -0.7454 C.2 1 noname -0.0819 19 C14 5.6618 -0.9369 -2.3564 C.2 1 noname -0.0789 20 C15 9.6014 -5.0647 0.4469 C.3 1 noname -0.0623 21 C16 8.7436 -3.5062 2.0279 C.3 1 noname -0.0623 22 C17 9.7261 6.5366 -1.4996 C.3 1 noname -0.0442 23 C18 8.2294 6.2730 0.3628 C.3 1 noname -0.0442 24 C19 6.1503 -2.1752 -2.6121 C.2 1 noname -0.0794 25 C20 6.7724 -2.5159 -3.8719 C.3 1 noname -0.0442 26 C21 6.1009 -3.2910 -1.7040 C.3 1 noname -0.0442 27 H1 7.8067 1.8192 -1.9153 H 1 noname 0.0429 28 H2 6.9448 3.6565 -0.4365 H 1 noname 0.0318 29 H3 8.2901 3.3643 0.6953 H 1 noname 0.0318 30 H4 6.3769 0.7302 1.7798 H 1 noname 0.2120 31 H5 4.0290 -0.2308 -1.3142 H 1 noname 0.0391 32 H6 5.1185 -1.1353 -0.2927 H 1 noname 0.0391 33 H7 10.7428 -3.0333 -0.8340 H 1 noname 0.0353 34 H8 11.1511 -2.6443 0.8288 H 1 noname 0.0353 35 H9 9.2782 3.9707 -1.8708 H 1 noname 0.0575 36 H10 8.3632 -3.4350 -0.1410 H 1 noname 0.0301 37 H11 8.1090 -1.3841 1.2476 H 1 noname 0.2179 38 H12 5.6648 -0.2692 -3.0956 H 1 noname 0.0579 39 H13 8.7629 -5.7064 0.7592 H 1 noname 0.0233 40 H14 10.4487 -5.2646 1.1145 H 1 noname 0.0233 41 H15 9.8680 -5.3368 -0.5667 H 1 noname 0.0233 42 H16 7.9252 -4.2197 2.1944 H 1 noname 0.0233 43 H17 9.5853 -3.7375 2.6802 H 1 noname 0.0233 44 H18 8.3810 -2.5595 2.3580 H 1 noname 0.0233 45 H19 10.7594 6.1905 -1.4754 H 1 noname 0.0276 46 H20 9.3790 6.5722 -2.5322 H 1 noname 0.0276 47 H21 9.6663 7.5329 -1.0616 H 1 noname 0.0276 48 H22 7.1504 6.1786 0.2405 H 1 noname 0.0276 49 H23 8.5323 5.7971 1.2956 H 1 noname 0.0276 50 H24 8.5012 7.3282 0.3883 H 1 noname 0.0276 51 H25 7.6411 -1.8774 -4.0325 H 1 noname 0.0276 52 H26 7.0872 -3.5593 -3.8512 H 1 noname 0.0276 53 H27 6.0580 -2.3679 -4.6816 H 1 noname 0.0276 54 H28 6.1286 -2.9256 -0.6775 H 1 noname 0.0276 55 H29 5.1795 -3.8505 -1.8658 H 1 noname 0.0276 56 H30 6.9570 -3.9419 -1.8813 H 1 noname 0.0276 @BOND 1 7 1 1 2 1 30 1 3 2 8 1 4 2 37 1 5 3 9 2 6 4 12 2 7 5 13 2 8 6 7 1 9 6 9 1 10 6 10 1 11 6 27 1 12 7 8 1 13 7 12 1 14 8 11 2 15 9 11 1 16 10 16 1 17 10 28 1 18 10 29 1 19 11 13 1 20 12 14 1 21 13 15 1 22 14 19 1 23 14 31 1 24 14 32 1 25 15 17 1 26 15 33 1 27 15 34 1 28 16 18 2 29 16 35 1 30 17 20 1 31 17 21 1 32 17 36 1 33 18 22 1 34 18 23 1 35 19 24 2 36 19 38 1 37 20 39 1 38 20 40 1 39 20 41 1 40 21 42 1 41 21 43 1 42 21 44 1 43 22 45 1 44 22 46 1 45 22 47 1 46 23 48 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 26 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 @SUBSTRUCTURE 1 noname 1