@MOLECULE DB02205 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7857 2.6173 -0.6588 O.2 1 noname -0.2543 2 C1 0.1588 2.0074 -1.2051 C.2 1 noname 0.1174 3 O2 -0.0950 0.9694 -2.0794 O.3 1 noname -0.1487 4 C2 1.4961 2.3737 -0.9337 C.2 1 noname 0.0768 5 C3 0.8908 0.2414 -2.7257 C.2 1 noname 0.0190 6 C4 2.5367 1.6566 -1.5737 C.2 1 noname 0.0100 7 C5 1.7986 3.4668 -0.0143 C.3 1 noname 0.0134 8 C6 2.2723 0.5877 -2.4720 C.2 1 noname -0.0143 9 C7 0.5403 -0.8106 -3.6107 C.2 1 noname 0.0135 10 C8 1.8669 4.6962 -0.7415 C.2 1 noname -0.0886 11 C9 3.1425 3.2024 0.6677 C.3 1 noname -0.0521 12 C10 0.6989 3.5614 1.0451 C.3 1 noname -0.0521 13 C11 3.3433 -0.1018 -3.0904 C.2 1 noname -0.0293 14 C12 1.6255 -1.4831 -4.2203 C.2 1 noname 0.0101 15 C13 2.1324 5.8325 -0.1033 C.2 1 noname -0.0950 16 C14 2.9598 -1.1376 -3.9660 C.2 1 noname -0.0239 17 O3 1.4976 -2.5017 -5.0961 O.3 1 noname -0.2686 18 C15 3.8659 -1.9708 -4.7183 C.3 1 noname 0.0341 19 C16 2.8487 -2.8587 -5.4534 C.3 1 noname 0.0965 20 C17 3.1000 -4.3251 -5.0967 C.3 1 noname 0.0862 21 O4 2.1887 -5.1485 -5.8093 O.3 1 noname -0.3876 22 C18 4.5331 -4.7038 -5.4757 C.3 1 noname -0.0338 23 C19 2.9002 -4.5257 -3.5931 C.3 1 noname -0.0338 24 H1 3.5705 1.9351 -1.3691 H 1 noname 0.0635 25 H2 -0.4958 -1.0846 -3.8094 H 1 noname 0.0678 26 H3 1.7114 4.7696 -1.8179 H 1 noname 0.0578 27 H4 3.0121 3.2281 1.7496 H 1 noname 0.0242 28 H5 3.5145 2.2222 0.3697 H 1 noname 0.0242 29 H6 3.8581 3.9687 0.3697 H 1 noname 0.0242 30 H7 1.1467 3.5229 2.0381 H 1 noname 0.0242 31 H8 0.1594 4.5010 0.9260 H 1 noname 0.0242 32 H9 0.0070 2.7276 0.9260 H 1 noname 0.0242 33 H10 4.3884 0.1470 -2.9056 H 1 noname 0.0633 34 H11 3.1604 6.0834 0.1582 H 1 noname 0.0534 35 H12 1.3220 6.5129 0.1582 H 1 noname 0.0534 36 H13 4.3868 -1.3374 -5.4363 H 1 noname 0.0344 37 H14 4.4346 -2.5732 -4.0099 H 1 noname 0.0344 38 H15 2.9099 -2.6942 -6.5292 H 1 noname 0.0642 39 H16 1.6463 -5.6386 -5.1870 H 1 noname 0.2109 40 H17 5.1196 -4.8587 -4.5700 H 1 noname 0.0260 41 H18 4.5231 -5.6216 -6.0635 H 1 noname 0.0260 42 H19 4.9778 -3.9007 -6.0635 H 1 noname 0.0260 43 H20 2.8705 -5.5921 -3.3696 H 1 noname 0.0260 44 H21 3.7260 -4.0639 -3.0520 H 1 noname 0.0260 45 H22 1.9616 -4.0639 -3.2865 H 1 noname 0.0260 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 8 1 10 7 10 1 11 7 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 10 15 2 16 13 16 2 17 14 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 20 23 1 26 6 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 15 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1