@MOLECULE 76957121 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.3861 0.7076 0.3386 O.3 1 noname -0.2042 2 O2 4.3266 0.8121 1.3999 O.2 1 noname -0.2538 3 C1 -0.1654 0.7025 -0.0481 C.3 1 noname -0.0002 4 C2 -0.1354 1.8591 -1.0551 C.3 1 noname -0.0246 5 C3 0.1564 0.9320 -2.2392 C.3 1 noname -0.0331 6 C4 1.2599 0.1203 -0.3057 C.3 1 noname 0.0734 7 C5 -1.3106 -0.1774 -0.6524 C.3 1 noname -0.0445 8 C6 1.4777 0.2532 -1.8333 C.3 1 noname -0.0221 9 C7 -1.0361 -0.0670 -2.1766 C.3 1 noname -0.0492 10 C8 -0.3981 1.0421 1.4452 C.3 1 noname -0.0566 11 C9 1.0860 2.7398 -0.7839 C.3 1 noname -0.0590 12 C10 -1.4336 2.6637 -1.1463 C.3 1 noname -0.0590 13 C11 3.5328 0.0658 0.7758 C.2 1 noname 0.1412 14 C12 3.9761 -1.3578 0.6350 C.3 1 noname 0.0360 15 C13 3.3295 -2.4397 -0.2672 C.3 1 noname -0.0378 16 C14 4.0930 -3.7564 -0.1116 C.3 1 noname -0.0623 17 C15 3.3863 -1.9867 -1.7275 C.3 1 noname -0.0623 18 H1 0.2280 1.4835 -3.1775 H 1 noname 0.0309 19 H2 1.2070 -0.9165 -0.0024 H 1 noname 0.0615 20 H3 -2.2756 0.2748 -0.4233 H 1 noname 0.0273 21 H4 -1.3129 -1.2030 -0.2834 H 1 noname 0.0273 22 H5 1.5286 -0.7395 -2.2807 H 1 noname 0.0296 23 H6 2.3231 0.9086 -2.0424 H 1 noname 0.0296 24 H7 -1.9032 0.3708 -2.6712 H 1 noname 0.0270 25 H8 -0.7432 -1.0113 -2.6354 H 1 noname 0.0270 26 H9 -0.3932 0.1235 2.0318 H 1 noname 0.0237 27 H10 -1.3608 1.5406 1.5587 H 1 noname 0.0237 28 H11 0.3959 1.7014 1.7959 H 1 noname 0.0237 29 H12 -1.3173 3.4588 -1.8827 H 1 noname 0.0236 30 H13 -2.2485 2.0055 -1.4478 H 1 noname 0.0236 31 H14 1.1073 3.5617 -1.4995 H 1 noname 0.0236 32 H15 1.0275 3.1406 0.2281 H 1 noname 0.0236 33 H16 1.9932 2.1446 -0.8871 H 1 noname 0.0236 34 H17 -1.6598 3.0998 -0.1733 H 1 noname 0.0236 35 H18 4.1711 -1.7769 1.6221 H 1 noname 0.0375 36 H19 4.9989 -1.2569 0.2721 H 1 noname 0.0375 37 H20 2.2903 -2.5853 0.0279 H 1 noname 0.0302 38 H21 3.6383 -4.5173 -0.7461 H 1 noname 0.0233 39 H22 4.0525 -4.0792 0.9287 H 1 noname 0.0233 40 H23 5.1322 -3.6109 -0.4067 H 1 noname 0.0233 41 H24 2.9316 -2.7475 -2.3619 H 1 noname 0.0233 42 H25 2.8424 -1.0486 -1.8383 H 1 noname 0.0233 43 H26 4.4255 -1.8411 -2.0226 H 1 noname 0.0233 @BOND 1 6 1 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 10 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 8 1 12 5 9 1 13 5 18 1 14 6 8 1 15 6 19 1 16 7 9 1 17 7 20 1 18 7 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 10 26 1 24 10 27 1 25 10 28 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 29 1 30 12 30 1 31 12 34 1 32 13 14 1 33 14 15 1 34 14 35 1 35 14 36 1 36 15 16 1 37 15 17 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 @SUBSTRUCTURE 1 noname 1