@MOLECULE 71587888 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8117 0.4036 -5.8460 O.3 1 noname -0.2026 2 O2 -1.5325 -1.5102 -7.0188 O.2 1 noname -0.2548 3 C1 -2.3297 0.0023 -0.3332 C.3 1 noname -0.0250 4 C2 -1.2954 -0.1847 -1.5039 C.3 1 noname 0.0029 5 C3 -1.6549 -0.4732 1.0020 C.3 1 noname -0.0437 6 C4 -0.6500 -1.5057 -1.5465 C.2 1 noname -0.0751 7 C5 -1.0542 -1.9083 0.8880 C.3 1 noname -0.0342 8 C6 -2.7027 1.5219 -0.2096 C.3 1 noname -0.0590 9 C7 -3.6211 -0.8658 -0.5857 C.3 1 noname -0.0590 10 C8 -0.5325 -2.2735 -0.4286 C.2 1 noname -0.0797 11 C9 -1.9078 0.1967 -2.7909 C.2 1 noname -0.0656 12 C10 -0.0594 -1.9949 -2.7971 C.3 1 noname -0.0433 13 C11 -1.5567 1.1937 -3.6370 C.2 1 noname -0.0574 14 C12 -2.3522 1.3297 -4.8837 C.3 1 noname 0.0852 15 C13 -0.3539 2.0185 -3.4360 C.3 1 noname -0.0413 16 C14 -2.5518 2.7216 -5.5285 C.3 1 noname -0.0341 17 C15 -2.1618 -0.9019 -6.1285 C.2 1 noname 0.1404 18 C16 -3.2326 -1.6813 -5.4952 C.3 1 noname 0.0221 19 H1 -0.4567 0.4496 -1.2452 H 1 noname 0.0397 20 H2 -2.3824 -0.4406 1.8228 H 1 noname 0.0275 21 H3 -0.8475 0.2199 1.2747 H 1 noname 0.0275 22 H4 -1.8346 -2.6341 1.1405 H 1 noname 0.0310 23 H5 -0.2497 -2.0100 1.6292 H 1 noname 0.0310 24 H6 -3.3889 1.6948 0.6175 H 1 noname 0.0236 25 H7 -3.1780 1.8900 -1.1204 H 1 noname 0.0236 26 H8 -1.8087 2.1315 -0.0449 H 1 noname 0.0236 27 H9 -4.3142 -0.8081 0.2551 H 1 noname 0.0236 28 H10 -4.1713 -0.5346 -1.4708 H 1 noname 0.0236 29 H11 -3.3381 -1.9136 -0.7516 H 1 noname 0.0236 30 H12 -0.0459 -3.1469 -0.4854 H 1 noname 0.0575 31 H13 -2.6407 -0.4149 -3.0626 H 1 noname 0.0582 32 H14 -0.5662 -2.9163 -3.0994 H 1 noname 0.0276 33 H15 -0.1331 -1.3074 -3.6442 H 1 noname 0.0276 34 H16 1.0090 -2.1577 -2.6615 H 1 noname 0.0276 35 H17 -3.3924 1.0583 -4.7138 H 1 noname 0.0654 36 H18 0.1084 1.9896 -2.4586 H 1 noname 0.0277 37 H19 -0.5732 3.0521 -3.7038 H 1 noname 0.0277 38 H20 0.3684 1.7153 -4.1939 H 1 noname 0.0277 39 H21 -2.9606 3.4096 -4.7885 H 1 noname 0.0260 40 H22 -3.2426 2.6377 -6.3674 H 1 noname 0.0260 41 H23 -1.5927 3.0982 -5.8840 H 1 noname 0.0260 42 H24 -4.1889 -1.1843 -5.6582 H 1 noname 0.0336 43 H25 -3.2627 -2.6794 -5.9323 H 1 noname 0.0336 44 H26 -3.0413 -1.7589 -4.4249 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 8 1 7 3 9 1 8 4 6 1 9 4 11 1 10 4 19 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 10 2 15 6 12 1 16 7 10 1 17 7 22 1 18 7 23 1 19 8 24 1 20 8 25 1 21 8 26 1 22 9 27 1 23 9 28 1 24 9 29 1 25 10 30 1 26 11 13 2 27 11 31 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 14 1 32 13 15 1 33 14 16 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 18 42 1 43 18 43 1 44 18 44 1 @SUBSTRUCTURE 1 noname 1