@MOLECULE 71587535 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.7387 -1.8316 -2.0794 O.3 1 noname -0.1471 2 O2 6.2948 -0.4286 0.7918 O.3 1 noname -0.1471 3 O3 2.8166 -2.8078 -4.1171 O.2 1 noname -0.2487 4 O4 8.4760 -0.5503 0.1503 O.2 1 noname -0.2487 5 C1 4.8686 -2.8893 -3.0363 C.3 1 noname 0.0452 6 C2 7.2718 -2.4475 -0.3596 C.3 1 noname 0.0452 7 C3 5.8295 -2.0205 -3.8657 C.3 1 noname -0.0411 8 C4 6.9496 -3.4144 0.7816 C.3 1 noname -0.0411 9 C5 5.4540 -2.1152 -5.3459 C.3 1 noname -0.0528 10 C6 6.8768 -4.8417 0.2355 C.3 1 noname -0.0528 11 C7 4.9712 -4.3449 -3.4964 C.3 1 noname -0.0439 12 C8 8.6174 -2.8244 -0.9827 C.3 1 noname -0.0439 13 C9 6.4098 -1.2510 -6.1709 C.3 1 noname -0.0561 14 C10 6.5546 -5.8086 1.3767 C.3 1 noname -0.0561 15 C11 3.4542 -2.4477 -3.1047 C.2 1 noname 0.1596 16 C12 7.3415 -1.0802 0.1635 C.2 1 noname 0.1596 17 C13 4.0154 -5.2091 -2.6714 C.3 1 noname -0.0646 18 C14 8.9396 -1.8576 -2.1239 C.3 1 noname -0.0646 19 C15 6.0343 -1.3458 -7.6510 C.3 1 noname -0.0654 20 C16 6.4818 -7.2359 0.8306 C.3 1 noname -0.0654 21 C17 3.1143 -1.2104 -0.9009 C.2 1 noname 0.0185 22 C18 4.9345 -0.4997 0.5834 C.2 1 noname 0.0185 23 C19 4.4216 -0.7798 -0.6952 C.2 1 noname 0.0227 24 C20 2.1957 -1.0309 0.1642 C.2 1 noname -0.0212 25 C21 3.9940 -0.3337 1.6288 C.2 1 noname -0.0212 26 C22 2.6268 -0.5799 1.4242 C.2 1 noname -0.0366 27 H1 5.2091 -2.7689 -2.0079 H 1 noname 0.0409 28 H2 6.4909 -2.5071 -1.1177 H 1 noname 0.0409 29 H3 5.7565 -0.9835 -3.5380 H 1 noname 0.0275 30 H4 6.8511 -2.3744 -3.7267 H 1 noname 0.0275 31 H5 5.9910 -3.1459 1.2255 H 1 noname 0.0275 32 H6 7.7305 -3.3548 1.5397 H 1 noname 0.0275 33 H7 4.4325 -1.7614 -5.4849 H 1 noname 0.0267 34 H8 5.5271 -3.1522 -5.6736 H 1 noname 0.0267 35 H9 6.0959 -4.9013 -0.5226 H 1 noname 0.0267 36 H10 7.8354 -5.1102 -0.2084 H 1 noname 0.0267 37 H11 4.7037 -4.4124 -4.5509 H 1 noname 0.0272 38 H12 5.9927 -4.6988 -3.3573 H 1 noname 0.0272 39 H13 8.5655 -3.8413 -1.3718 H 1 noname 0.0272 40 H14 9.3983 -2.7648 -0.2246 H 1 noname 0.0272 41 H15 6.3367 -0.2141 -5.8431 H 1 noname 0.0264 42 H16 7.4313 -1.6049 -6.0318 H 1 noname 0.0264 43 H17 5.5960 -5.5401 1.8206 H 1 noname 0.0264 44 H18 7.3355 -5.7490 2.1348 H 1 noname 0.0264 45 H19 4.0885 -6.2461 -2.9992 H 1 noname 0.0231 46 H20 2.9939 -4.8552 -2.8104 H 1 noname 0.0231 47 H21 4.2829 -5.1416 -1.6169 H 1 noname 0.0231 48 H22 9.8982 -2.1260 -2.5678 H 1 noname 0.0231 49 H23 8.1587 -1.9172 -2.8820 H 1 noname 0.0231 50 H24 8.9914 -0.8407 -1.7349 H 1 noname 0.0231 51 H25 6.7152 -0.7301 -8.2387 H 1 noname 0.0230 52 H26 5.0127 -0.9919 -7.7901 H 1 noname 0.0230 53 H27 6.1074 -2.3827 -7.9788 H 1 noname 0.0230 54 H28 6.2523 -7.9247 1.6436 H 1 noname 0.0230 55 H29 5.7009 -7.2956 0.0725 H 1 noname 0.0230 56 H30 7.4404 -7.5044 0.3867 H 1 noname 0.0230 57 H31 5.0560 -0.7004 -1.4791 H 1 noname 0.0678 58 H32 1.2009 -1.2450 0.0438 H 1 noname 0.0650 59 H33 4.2927 -0.0538 2.5665 H 1 noname 0.0650 60 H34 1.9526 -0.4698 2.1895 H 1 noname 0.0624 @BOND 1 1 15 1 2 1 21 1 3 2 16 1 4 2 22 1 5 3 15 2 6 4 16 2 7 5 7 1 8 5 11 1 9 5 15 1 10 5 27 1 11 6 8 1 12 6 12 1 13 6 16 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 13 1 22 9 33 1 23 9 34 1 24 10 14 1 25 10 35 1 26 10 36 1 27 11 17 1 28 11 37 1 29 11 38 1 30 12 18 1 31 12 39 1 32 12 40 1 33 13 19 1 34 13 41 1 35 13 42 1 36 14 20 1 37 14 43 1 38 14 44 1 39 17 45 1 40 17 46 1 41 17 47 1 42 18 48 1 43 18 49 1 44 18 50 1 45 19 51 1 46 19 52 1 47 19 53 1 48 20 54 1 49 20 55 1 50 20 56 1 51 21 23 2 52 21 24 1 53 22 23 1 54 22 25 2 55 23 57 1 56 24 26 2 57 24 58 1 58 25 26 1 59 25 59 1 60 26 60 1 @SUBSTRUCTURE 1 noname 1