@MOLECULE 76969708 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0620 2.4061 -1.4589 O.3 1 noname -0.2030 2 O2 -7.0742 -2.4818 -3.8184 O.3 1 noname -0.2066 3 O3 -9.1788 -3.0565 -4.2369 O.2 1 noname -0.2541 4 O4 -0.0005 2.1269 0.4998 O.2 1 noname -0.2548 5 C1 -2.6981 2.1566 -3.3809 C.3 1 noname 0.0001 6 C2 -3.9519 2.0909 -2.4381 C.3 1 noname -0.0300 7 C3 -5.1923 1.4756 -3.1125 C.3 1 noname -0.0345 8 C4 -4.8760 0.0140 -3.5837 C.3 1 noname -0.0303 9 C5 -5.9690 -0.4368 -4.6594 C.3 1 noname -0.0020 10 C6 -1.7277 3.0891 -2.5449 C.3 1 noname 0.0808 11 C7 -2.2158 0.6889 -3.5895 C.3 1 noname -0.0445 12 C8 -3.3454 -0.3498 -3.8865 C.3 1 noname -0.0489 13 C9 -4.1834 3.5209 -1.9314 C.3 1 noname -0.0468 14 C10 -7.4275 0.2041 -4.3604 C.3 1 noname -0.0242 15 C11 -6.4657 1.4902 -2.2176 C.3 1 noname -0.0496 16 C12 -2.7674 4.0529 -1.8781 C.3 1 noname -0.0226 17 C13 -7.6669 0.8423 -2.9386 C.3 1 noname -0.0490 18 C14 -2.9907 2.7529 -4.8130 C.3 1 noname -0.0566 19 C15 -6.0408 -2.0055 -4.6659 C.3 1 noname 0.0623 20 C16 -5.5175 -0.0912 -6.1312 C.3 1 noname -0.0569 21 C17 -0.5596 3.7727 -3.3560 C.3 1 noname -0.0346 22 C18 -8.6531 -0.7542 -4.5986 C.3 1 noname 0.0371 23 C19 -8.3391 -2.1375 -4.1768 C.2 1 noname 0.1402 24 C20 -0.3855 2.9337 -0.3588 C.2 1 noname 0.1403 25 C21 -0.2040 4.3726 0.0122 C.3 1 noname 0.0221 26 H1 -3.6977 1.4721 -1.5556 H 1 noname 0.0312 27 H2 -5.4382 2.1249 -3.9542 H 1 noname 0.0309 28 H3 -5.0665 -0.5768 -2.6762 H 1 noname 0.0312 29 H4 -1.4699 0.6527 -4.3954 H 1 noname 0.0273 30 H5 -1.6962 0.3492 -2.6977 H 1 noname 0.0273 31 H6 -3.1824 -0.6734 -4.9052 H 1 noname 0.0270 32 H7 -3.0883 -1.2438 -3.3084 H 1 noname 0.0270 33 H8 -4.7970 4.1767 -2.5639 H 1 noname 0.0271 34 H9 -4.6321 3.4972 -0.9176 H 1 noname 0.0271 35 H10 -7.5623 1.0340 -5.0654 H 1 noname 0.0314 36 H11 -6.2660 0.9492 -1.2856 H 1 noname 0.0270 37 H12 -6.7345 2.5135 -1.9452 H 1 noname 0.0270 38 H13 -2.6920 5.0419 -2.2878 H 1 noname 0.0296 39 H14 -2.6681 4.1069 -0.8063 H 1 noname 0.0296 40 H15 -8.0587 0.0886 -2.2502 H 1 noname 0.0270 41 H16 -8.4476 1.6057 -3.0504 H 1 noname 0.0270 42 H17 -2.0983 2.7433 -5.4450 H 1 noname 0.0237 43 H18 -3.3719 3.7759 -4.7721 H 1 noname 0.0237 44 H19 -3.7112 2.1610 -5.3620 H 1 noname 0.0237 45 H20 -5.0783 -2.4526 -4.4322 H 1 noname 0.0579 46 H21 -6.2961 -2.4075 -5.6492 H 1 noname 0.0579 47 H22 -6.2890 -0.3779 -6.8408 H 1 noname 0.0237 48 H23 -4.6419 -0.6583 -6.4487 H 1 noname 0.0237 49 H24 -5.3171 0.9645 -6.2751 H 1 noname 0.0237 50 H25 -0.9314 4.4331 -4.1405 H 1 noname 0.0260 51 H26 0.1380 3.0373 -3.7816 H 1 noname 0.0260 52 H27 0.0762 4.4088 -2.7475 H 1 noname 0.0260 53 H28 -8.9534 -0.7481 -5.6477 H 1 noname 0.0375 54 H29 -9.5355 -0.4449 -4.0270 H 1 noname 0.0375 55 H30 -0.6591 5.0966 -0.6960 H 1 noname 0.0336 56 H31 -0.6025 4.5430 1.0123 H 1 noname 0.0336 57 H32 0.8649 4.5570 0.1203 H 1 noname 0.0336 @BOND 1 10 1 1 2 1 24 1 3 2 19 1 4 2 23 1 5 3 23 2 6 4 24 2 7 5 6 1 8 5 10 1 9 5 11 1 10 5 18 1 11 6 7 1 12 6 13 1 13 6 26 1 14 7 8 1 15 7 15 1 16 7 27 1 17 8 9 1 18 8 12 1 19 8 28 1 20 9 14 1 21 9 19 1 22 9 20 1 23 10 16 1 24 10 21 1 25 11 12 1 26 11 29 1 27 11 30 1 28 12 31 1 29 12 32 1 30 13 16 1 31 13 33 1 32 13 34 1 33 14 17 1 34 14 22 1 35 14 35 1 36 15 17 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 22 23 1 55 22 53 1 56 22 54 1 57 24 25 1 58 25 55 1 59 25 56 1 60 25 57 1 @SUBSTRUCTURE 1 noname 1