@MOLECULE 71587670 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.9778 8.2683 1.6536 O.3 1 noname -0.2027 2 O2 2.3600 7.3747 3.1704 O.2 1 noname -0.2523 3 C1 2.7085 3.7301 -1.6652 C.3 1 noname -0.0316 4 C2 1.3263 2.9597 -1.4214 C.3 1 noname -0.0084 5 C3 2.3914 2.7066 -3.5683 C.3 1 noname -0.0197 6 C4 2.6212 4.1500 -3.1374 C.3 1 noname -0.0430 7 C5 4.0070 2.8709 -1.8010 C.3 1 noname -0.0490 8 C6 1.2752 2.3049 -2.7274 C.2 1 noname -0.0788 9 C7 3.7203 2.0721 -3.0928 C.3 1 noname -0.0464 10 C8 0.0543 3.8643 -1.2457 C.3 1 noname -0.0403 11 C9 1.3108 1.9215 -0.2562 C.3 1 noname -0.0556 12 C10 0.3435 1.4567 -3.1778 C.2 1 noname -0.0882 13 C11 0.2024 5.0239 -0.2384 C.3 1 noname -0.0339 14 C12 -0.8613 6.0086 -0.1354 C.2 1 noname -0.0720 15 C13 -0.9239 6.9869 0.8050 C.2 1 noname -0.0623 16 C14 0.0410 7.1840 1.8552 C.3 1 noname 0.0772 17 C15 -2.0170 7.9482 0.9190 C.3 1 noname -0.0416 18 C16 2.0720 8.3695 2.4670 C.2 1 noname 0.1434 19 C17 2.9639 9.5645 2.5197 C.3 1 noname 0.0588 20 C18 4.1099 9.7212 3.4894 C.2 1 noname -0.0507 21 C19 4.8171 10.9688 3.4580 C.2 1 noname -0.0545 22 C20 4.5617 8.7314 4.4314 C.2 1 noname -0.0545 23 C21 5.9267 11.2024 4.3051 C.2 1 noname -0.0599 24 C22 5.6723 8.9720 5.2729 C.2 1 noname -0.0599 25 C23 6.3562 10.2024 5.2096 C.2 1 noname -0.0615 26 H1 2.8993 4.6040 -1.0310 H 1 noname 0.0312 27 H2 2.1924 2.6020 -4.6417 H 1 noname 0.0349 28 H3 1.7101 4.7264 -3.2974 H 1 noname 0.0276 29 H4 3.5030 4.6400 -3.5503 H 1 noname 0.0276 30 H5 4.0782 2.1842 -0.9575 H 1 noname 0.0270 31 H6 4.8720 3.5211 -1.9314 H 1 noname 0.0270 32 H7 3.5537 1.0244 -2.8427 H 1 noname 0.0273 33 H8 4.5052 2.2543 -3.8269 H 1 noname 0.0273 34 H9 -0.7964 3.2441 -0.9633 H 1 noname 0.0278 35 H10 -0.1824 4.3306 -2.2021 H 1 noname 0.0278 36 H11 0.3230 1.4656 -0.1889 H 1 noname 0.0239 37 H12 1.5433 2.4250 0.6821 H 1 noname 0.0239 38 H13 2.0553 1.1489 -0.4481 H 1 noname 0.0239 39 H14 0.4194 1.0760 -4.0886 H 1 noname 0.0537 40 H15 -0.4217 1.2097 -2.6003 H 1 noname 0.0537 41 H16 0.4212 4.6206 0.7503 H 1 noname 0.0310 42 H17 1.0886 5.6034 -0.4971 H 1 noname 0.0310 43 H18 -1.5753 5.9871 -0.8225 H 1 noname 0.0576 44 H19 -0.4777 7.3236 2.8037 H 1 noname 0.0621 45 H20 0.6741 6.2990 1.9190 H 1 noname 0.0621 46 H21 -2.9523 7.4159 1.0922 H 1 noname 0.0277 47 H22 -2.0922 8.5241 -0.0034 H 1 noname 0.0277 48 H23 -1.8227 8.6222 1.7533 H 1 noname 0.0277 49 H24 2.3578 10.4704 2.5241 H 1 noname 0.0422 50 H25 3.3750 9.6976 1.5190 H 1 noname 0.0422 51 H26 4.5703 11.7294 2.8409 H 1 noname 0.0625 52 H27 4.1269 7.8096 4.5470 H 1 noname 0.0625 53 H28 6.4186 12.0950 4.2635 H 1 noname 0.0622 54 H29 5.9793 8.2528 5.9277 H 1 noname 0.0622 55 H30 7.1595 10.3719 5.8147 H 1 noname 0.0622 @BOND 1 1 16 1 2 1 18 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 26 1 8 4 8 1 9 4 10 1 10 4 11 1 11 5 6 1 12 5 8 1 13 5 9 1 14 5 27 1 15 6 28 1 16 6 29 1 17 7 9 1 18 7 30 1 19 7 31 1 20 8 12 2 21 9 32 1 22 9 33 1 23 10 13 1 24 10 34 1 25 10 35 1 26 11 36 1 27 11 37 1 28 11 38 1 29 12 39 1 30 12 40 1 31 13 14 1 32 13 41 1 33 13 42 1 34 14 15 2 35 14 43 1 36 15 16 1 37 15 17 1 38 16 44 1 39 16 45 1 40 17 46 1 41 17 47 1 42 17 48 1 43 18 19 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 2 48 20 22 1 49 21 23 1 50 21 51 1 51 22 24 2 52 22 52 1 53 23 25 2 54 23 53 1 55 24 25 1 56 24 54 1 57 25 55 1 @SUBSTRUCTURE 1 noname 1