@MOLECULE 76965857 41 40 1 SMALL USER_CHARGES @ATOM 1 O1 7.0389 -3.6867 -1.4557 O.3 1 noname -0.3930 2 O2 -1.2564 9.1731 -5.1477 O.3 1 noname -0.3921 3 C1 5.7980 -3.3560 -0.8497 C.3 1 noname 0.0544 4 C2 5.9986 -3.1720 0.6559 C.3 1 noname -0.0272 5 C3 5.2648 -2.0562 -1.4557 C.3 1 noname -0.0235 6 C4 6.5318 -4.4717 1.2619 C.3 1 noname -0.0537 7 C5 3.9278 -1.6999 -0.8028 C.3 1 noname -0.0323 8 C6 6.7325 -4.2877 2.7675 C.3 1 noname -0.0653 9 C7 3.4294 -0.4851 -1.3692 C.2 1 noname -0.0769 10 C8 2.2537 -0.4745 -1.9909 C.2 1 noname -0.0654 11 C9 1.7902 0.6553 -2.5177 C.2 1 noname -0.0481 12 C10 0.6144 0.6660 -3.1393 C.2 1 noname -0.0369 13 C11 0.1746 1.7380 -3.6392 C.1 1 noname -0.0331 14 C12 -0.2414 2.7523 -4.1122 C.1 1 noname -0.0255 15 C13 -1.2484 8.1568 -6.1394 C.3 1 noname 0.0622 16 C14 -0.7501 6.9420 -5.5729 C.2 1 noname -0.0398 17 C15 -1.5134 5.8530 -5.5580 C.2 1 noname -0.0357 18 C16 -0.6575 3.7667 -4.5851 C.1 1 noname -0.0256 19 C17 -1.0736 4.7810 -5.0581 C.1 1 noname -0.0334 20 H1 5.0823 -4.1592 -1.0254 H 1 noname 0.0600 21 H2 5.0461 -2.9181 1.1211 H 1 noname 0.0293 22 H3 6.7143 -2.3688 0.8316 H 1 noname 0.0293 23 H4 5.1218 -2.1873 -2.5283 H 1 noname 0.0296 24 H5 5.9804 -1.2530 -1.2801 H 1 noname 0.0296 25 H6 5.8162 -5.2749 1.0863 H 1 noname 0.0265 26 H7 7.4843 -4.7255 0.7968 H 1 noname 0.0265 27 H8 3.2121 -2.5031 -0.9785 H 1 noname 0.0310 28 H9 4.0707 -1.5688 0.2698 H 1 noname 0.0310 29 H10 7.1124 -5.2136 3.1993 H 1 noname 0.0230 30 H11 5.7800 -4.0338 3.2327 H 1 noname 0.0230 31 H12 7.4481 -3.4845 2.9432 H 1 noname 0.0230 32 H13 6.9103 -3.8045 -2.4200 H 1 noname 0.2104 33 H14 3.9596 0.3480 -1.2987 H 1 noname 0.0575 34 H15 1.7235 -1.3076 -2.0614 H 1 noname 0.0619 35 H16 2.3204 1.4884 -2.4471 H 1 noname 0.0629 36 H17 0.0843 -0.1671 -3.2099 H 1 noname 0.0720 37 H18 -2.2629 7.9979 -6.5050 H 1 noname 0.0608 38 H19 -0.6076 8.4616 -6.9668 H 1 noname 0.0608 39 H20 0.1632 6.9116 -5.1919 H 1 noname 0.0606 40 H21 -2.4267 5.8834 -5.9390 H 1 noname 0.0717 41 H22 -1.5980 10.0056 -5.5359 H 1 noname 0.2104 @BOND 1 3 1 1 2 1 32 1 3 2 15 1 4 2 41 1 5 3 4 1 6 3 5 1 7 3 20 1 8 4 6 1 9 4 21 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 8 31 1 23 9 10 2 24 9 33 1 25 10 11 1 26 10 34 1 27 11 12 2 28 11 35 1 29 12 13 1 30 12 36 1 31 13 14 3 32 14 18 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 17 2 37 16 39 1 38 17 19 1 39 17 40 1 40 18 19 3 @SUBSTRUCTURE 1 noname 1