@MOLECULE 71587369 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3422 -3.0207 0.5670 O.3 1 noname -0.3394 2 O2 -0.5224 -0.9066 0.5521 O.3 1 noname -0.3454 3 O3 -0.9848 -4.9824 -1.7951 O.3 1 noname -0.1864 4 O4 -0.1729 -2.0144 -3.5376 O.3 1 noname -0.2703 5 O5 -0.2354 -4.2543 -5.1191 O.3 1 noname -0.2509 6 O6 -0.4726 -6.5963 -3.3746 O.2 1 noname -0.2407 7 C1 -1.3436 -2.6633 -0.8094 C.3 1 noname 0.1176 8 C2 -0.4959 -3.6404 -1.6533 C.3 1 noname 0.1448 9 C3 -0.7567 -1.2424 -0.7801 C.3 1 noname 0.0796 10 C4 -1.4395 -1.7522 1.2243 C.3 1 noname 0.1842 11 C5 -0.3192 -3.2376 -3.0235 C.2 1 noname 0.0575 12 C6 -1.1669 -1.9164 2.6641 C.2 1 noname -0.0306 13 C7 -0.3775 -4.3188 -3.8001 C.2 1 noname 0.0943 14 C8 -0.6212 -5.4041 -3.0232 C.2 1 noname 0.1381 15 C9 -2.2544 -2.2126 3.5269 C.2 1 noname -0.0412 16 C10 0.1448 -1.8073 3.1977 C.2 1 noname -0.0412 17 C11 -2.0437 -2.3733 4.9113 C.2 1 noname -0.0562 18 C12 0.3601 -1.9701 4.5838 C.2 1 noname -0.0562 19 C13 -0.7369 -2.2476 5.4296 C.2 1 noname -0.0605 20 H1 -2.3779 -2.6318 -1.1621 H 1 noname 0.0661 21 H2 0.5004 -3.7016 -1.2151 H 1 noname 0.0712 22 H3 -1.4063 -0.5352 -1.2936 H 1 noname 0.0596 23 H4 0.2736 -1.1672 -1.1138 H 1 noname 0.0596 24 H5 -2.4483 -1.3275 1.0894 H 1 noname 0.0978 25 H6 -3.2052 -2.3097 3.1457 H 1 noname 0.0627 26 H7 0.9442 -1.6101 2.5821 H 1 noname 0.0627 27 H8 -2.8346 -2.5799 5.5377 H 1 noname 0.0622 28 H9 1.3077 -1.8870 4.9778 H 1 noname 0.0622 29 H10 -0.5844 -2.3603 6.4291 H 1 noname 0.0622 30 H11 -0.3246 -5.1680 -5.4540 H 1 noname 0.2185 31 H12 0.4080 -1.4888 -2.9298 H 1 noname 0.2179 @BOND 1 1 7 1 2 1 10 1 3 2 9 1 4 2 10 1 5 3 8 1 6 3 14 1 7 4 11 1 8 4 31 1 9 5 13 1 10 5 30 1 11 6 14 2 12 7 8 1 13 7 9 1 14 7 20 1 15 8 11 1 16 8 21 1 17 9 22 1 18 9 23 1 19 10 12 1 20 10 24 1 21 11 13 2 22 12 15 2 23 12 16 1 24 13 14 1 25 15 17 1 26 15 25 1 27 16 18 2 28 16 26 1 29 17 19 2 30 17 27 1 31 18 19 1 32 18 28 1 33 19 29 1 @SUBSTRUCTURE 1 noname 1