@MOLECULE 71587534 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2092 0.8968 7.7833 O.3 1 noname -0.2702 2 O2 3.5817 0.1142 8.8211 O.3 1 noname -0.3922 3 O3 3.5992 -1.8614 2.2830 O.3 1 noname -0.3886 4 O4 -3.2161 0.0796 13.8120 O.3 1 noname -0.2189 5 O5 -1.7742 -1.3804 12.9835 O.2 1 noname -0.2559 6 C1 1.2412 -0.0750 6.1097 C.3 1 noname 0.0458 7 C2 0.8741 1.2013 6.8898 C.3 1 noname 0.0744 8 C3 2.6552 -0.5131 6.5898 C.3 1 noname 0.0125 9 C4 3.2010 0.6174 7.5436 C.3 1 noname 0.0635 10 C5 2.1087 1.6988 7.6756 C.3 1 noname 0.0012 11 C6 0.1479 -0.9636 6.4652 C.2 1 noname -0.0219 12 C7 -0.6681 -0.3212 7.3816 C.2 1 noname 0.0046 13 C8 3.4596 -0.7240 5.4293 C.2 1 noname -0.0725 14 C9 -0.1736 -2.2314 5.9511 C.2 1 noname -0.0504 15 C10 -1.8590 -0.9246 7.8223 C.2 1 noname -0.0240 16 C11 3.3914 -1.7747 4.6020 C.2 1 noname -0.0665 17 C12 -1.3853 -2.8285 6.3443 C.2 1 noname -0.0709 18 C13 -2.2225 -2.1796 7.2747 C.2 1 noname -0.0520 19 C14 -2.6792 -0.2586 8.8605 C.3 1 noname -0.0248 20 C15 4.3245 -2.0137 3.5003 C.3 1 noname 0.0757 21 C16 5.6659 -1.1880 3.5022 C.3 1 noname -0.0035 22 C17 -2.2432 -0.7623 10.2566 C.3 1 noname -0.0398 23 C18 -3.0802 -0.1276 11.3937 C.3 1 noname 0.0338 24 C19 6.5596 -1.4304 2.2304 C.3 1 noname 0.0142 25 C20 6.5233 -1.3787 4.8105 C.3 1 noname -0.0588 26 C21 -2.6585 -0.5250 12.7513 C.2 1 noname 0.1348 27 C22 7.6240 -0.5583 2.1801 C.1 1 noname -0.1043 28 C23 8.5319 0.2123 2.2773 C.1 1 noname -0.1054 29 C24 9.5513 1.0891 2.4949 C.3 1 noname -0.0027 30 H1 1.1663 0.1218 5.0378 H 1 noname 0.0387 31 H2 0.5349 1.9664 6.1777 H 1 noname 0.0616 32 H3 2.6217 -1.4582 7.1627 H 1 noname 0.0379 33 H4 4.1107 1.0801 7.1498 H 1 noname 0.0607 34 H5 1.8591 1.8705 8.7273 H 1 noname 0.0320 35 H6 2.4582 2.6578 7.2680 H 1 noname 0.0320 36 H7 4.1000 0.0029 5.2166 H 1 noname 0.0577 37 H8 0.4337 -2.7112 5.2800 H 1 noname 0.0626 38 H9 4.3257 -0.4962 8.6465 H 1 noname 0.2104 39 H10 2.6709 -2.4510 4.7359 H 1 noname 0.0599 40 H11 -1.6697 -3.7307 5.9379 H 1 noname 0.0622 41 H12 -3.1020 -2.6259 7.5473 H 1 noname 0.0626 42 H13 -3.7302 -0.4804 8.6798 H 1 noname 0.0317 43 H14 -2.5619 0.8287 8.7991 H 1 noname 0.0317 44 H15 4.5749 -3.0673 3.5641 H 1 noname 0.0648 45 H16 5.3808 -0.1287 3.4498 H 1 noname 0.0339 46 H17 -2.3500 -1.8516 10.2962 H 1 noname 0.0275 47 H18 -1.1865 -0.5179 10.4154 H 1 noname 0.0275 48 H19 5.9560 -1.2775 1.3322 H 1 noname 0.0406 49 H20 6.9194 -2.4580 2.2362 H 1 noname 0.0406 50 H21 -4.1404 -0.3650 11.2481 H 1 noname 0.0372 51 H22 -2.9742 0.9545 11.3409 H 1 noname 0.0372 52 H23 7.2259 -0.5630 4.9704 H 1 noname 0.0234 53 H24 5.9110 -1.4537 5.7061 H 1 noname 0.0234 54 H25 7.0627 -2.3221 4.7273 H 1 noname 0.0234 55 H26 3.2344 -0.9533 2.2315 H 1 noname 0.2108 56 H27 9.1416 2.0694 2.7382 H 1 noname 0.0365 57 H28 10.1640 0.7354 3.3241 H 1 noname 0.0365 58 H29 10.1640 1.1641 1.5966 H 1 noname 0.0365 59 H30 -2.9433 -0.2090 14.7069 H 1 noname 0.2213 @BOND 1 1 7 1 2 1 12 1 3 9 2 1 4 2 38 1 5 20 3 1 6 3 55 1 7 4 26 1 8 4 59 1 9 5 26 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 30 1 14 7 10 1 15 7 31 1 16 8 9 1 17 8 13 1 18 8 32 1 19 9 10 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 12 1 24 11 14 2 25 12 15 2 26 13 16 2 27 13 36 1 28 14 17 1 29 14 37 1 30 15 18 1 31 15 19 1 32 16 20 1 33 16 39 1 34 17 18 2 35 17 40 1 36 18 41 1 37 19 22 1 38 19 42 1 39 19 43 1 40 20 21 1 41 20 44 1 42 21 24 1 43 21 25 1 44 21 45 1 45 22 23 1 46 22 46 1 47 22 47 1 48 23 26 1 49 23 50 1 50 23 51 1 51 24 27 1 52 24 48 1 53 24 49 1 54 25 52 1 55 25 53 1 56 25 54 1 57 27 28 3 58 28 29 1 59 29 56 1 60 29 57 1 61 29 58 1 @SUBSTRUCTURE 1 noname 1