@MOLECULE 72941685 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.2179 -5.0162 -1.0992 O.3 1 noname -0.2066 2 O2 2.7795 -6.3439 0.1307 O.2 1 noname -0.2541 3 C1 1.0795 -1.0566 -0.7233 C.3 1 noname -0.0266 4 C2 1.5800 -2.5535 -0.3948 C.3 1 noname -0.0017 5 C3 2.3610 -0.0925 -0.5974 C.3 1 noname -0.0165 6 C4 2.8782 -2.9000 -1.3059 C.3 1 noname -0.0241 7 C5 2.1235 1.3421 -0.3978 C.2 1 noname -0.0663 8 C6 3.4144 -0.4219 -1.7009 C.3 1 noname -0.0461 9 C7 -0.1434 -0.4403 0.0852 C.3 1 noname -0.0455 10 C8 4.0004 -1.8186 -1.3945 C.3 1 noname -0.0487 11 C9 0.9242 1.8539 -0.0893 C.2 1 noname -0.0657 12 C10 0.9714 3.2463 0.2486 C.3 1 noname -0.0138 13 C11 -0.3219 1.1091 -0.0145 C.3 1 noname -0.0309 14 C12 0.6006 -3.7762 -0.5984 C.3 1 noname 0.0623 15 C13 3.1639 2.3385 -0.2972 C.3 1 noname -0.0306 16 C14 1.7384 -2.6462 1.1651 C.3 1 noname -0.0568 17 C15 2.4621 3.5973 0.2141 C.3 1 noname -0.0406 18 C16 3.5824 -4.2477 -0.9311 C.3 1 noname 0.0371 19 C17 0.2321 4.0555 -0.8189 C.3 1 noname -0.0561 20 C18 0.2700 3.5637 1.5708 C.3 1 noname -0.0561 21 C19 2.5290 -5.3294 -0.5553 C.2 1 noname 0.1402 22 H1 0.7113 -1.0824 -1.7620 H 1 noname 0.0315 23 H2 2.8184 -0.3115 0.3781 H 1 noname 0.0352 24 H3 2.5631 -3.0368 -2.3642 H 1 noname 0.0314 25 H4 2.9265 -0.4384 -2.6755 H 1 noname 0.0273 26 H5 4.2336 0.2970 -1.7032 H 1 noname 0.0273 27 H6 -1.0664 -0.9328 -0.2208 H 1 noname 0.0273 28 H7 0.0731 -0.6400 1.1346 H 1 noname 0.0273 29 H8 4.5472 -1.7844 -0.4522 H 1 noname 0.0270 30 H9 4.7266 -2.1039 -2.1556 H 1 noname 0.0270 31 H10 -0.9408 1.3487 -0.8792 H 1 noname 0.0313 32 H11 -0.9260 1.4880 0.8099 H 1 noname 0.0313 33 H12 -0.2141 -3.4828 -1.2604 H 1 noname 0.0579 34 H13 0.1682 -3.9723 0.3828 H 1 noname 0.0579 35 H14 3.5798 2.5307 -1.2862 H 1 noname 0.0313 36 H15 4.0048 2.0102 0.3138 H 1 noname 0.0313 37 H16 2.0770 -3.6459 1.4371 H 1 noname 0.0237 38 H17 0.7780 -2.4461 1.6403 H 1 noname 0.0237 39 H18 2.4699 -1.9110 1.5004 H 1 noname 0.0237 40 H19 2.6266 4.4153 -0.4873 H 1 noname 0.0278 41 H20 2.8015 3.8061 1.2286 H 1 noname 0.0278 42 H21 4.1746 -4.5959 -1.7773 H 1 noname 0.0375 43 H22 4.2583 -4.1417 -0.0825 H 1 noname 0.0375 44 H23 0.2680 5.1142 -0.5619 H 1 noname 0.0239 45 H24 -0.8066 3.7286 -0.8681 H 1 noname 0.0239 46 H25 0.7081 3.9002 -1.7870 H 1 noname 0.0239 47 H26 0.3398 4.6327 1.7716 H 1 noname 0.0239 48 H27 -0.7787 3.2741 1.5045 H 1 noname 0.0239 49 H28 0.7494 3.0102 2.3783 H 1 noname 0.0239 @BOND 1 1 14 1 2 1 21 1 3 2 21 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 22 1 8 4 6 1 9 4 14 1 10 4 16 1 11 5 7 1 12 5 8 1 13 5 23 1 14 6 10 1 15 6 18 1 16 6 24 1 17 7 11 2 18 7 15 1 19 8 10 1 20 8 25 1 21 8 26 1 22 9 13 1 23 9 27 1 24 9 28 1 25 10 29 1 26 10 30 1 27 11 12 1 28 11 13 1 29 12 17 1 30 12 19 1 31 12 20 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 17 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 21 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 20 49 1 @SUBSTRUCTURE 1 noname 1