@MOLECULE 58998907 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 6.2844 0.3207 -0.2951 O.3 1 noname -0.1950 2 O2 0.7085 2.4354 0.3138 O.3 1 noname -0.3171 3 O3 3.4135 -2.7393 -0.2252 O.2 1 noname -0.2952 4 O4 -1.3634 -3.0533 1.0552 O.3 1 noname -0.2172 5 O5 0.7267 -2.3636 0.5774 O.2 1 noname -0.2568 6 N1 4.1072 -0.2569 -0.0753 N.3 1 noname 0.0137 7 N2 1.3502 0.2859 0.3230 N.2 1 noname -0.1746 8 C1 4.1441 1.0426 -0.0886 C.2 1 noname 0.0479 9 C2 3.0930 1.9858 0.0066 C.2 1 noname -0.0052 10 C3 5.4832 1.4021 -0.2516 C.2 1 noname 0.0153 11 C4 5.3641 -0.6659 -0.1723 C.2 1 noname -0.0262 12 C5 5.6795 -1.9641 -0.0894 C.2 1 noname 0.0491 13 C6 1.7537 1.5737 0.1952 C.2 1 noname 0.1347 14 C7 3.4636 3.3635 -0.0859 C.2 1 noname -0.0212 15 C8 5.8502 2.7651 -0.3507 C.2 1 noname -0.0024 16 C9 0.0366 0.3200 0.5580 C.2 1 noname 0.0803 17 C10 6.9893 -2.3297 0.0821 C.2 1 noname -0.0023 18 C11 -0.3696 1.6709 0.5525 C.2 1 noname 0.0658 19 C12 4.8260 3.7515 -0.2657 C.2 1 noname -0.0585 20 C13 4.6367 -2.9967 -0.2317 C.2 1 noname 0.0867 21 C14 -0.8719 -0.7445 0.8123 C.2 1 noname 0.0496 22 C15 7.4060 -3.6010 -0.0241 C.2 1 noname -0.0410 23 C16 -1.7122 2.0634 0.7997 C.2 1 noname 0.0184 24 C17 7.9506 -1.3156 0.3864 C.3 1 noname -0.0389 25 C18 5.1666 -4.3442 -0.3805 C.2 1 noname 0.0285 26 C19 -2.2251 -0.3664 1.0715 C.2 1 noname 0.0044 27 C20 -2.6353 1.0071 1.0651 C.2 1 noname -0.0244 28 C21 6.4959 -4.5810 -0.3021 C.2 1 noname -0.0311 29 C22 -0.4672 -2.0743 0.8088 C.2 1 noname 0.0985 30 H1 3.7322 -0.5612 0.7659 H 1 noname 0.1363 31 H2 2.7422 4.0818 -0.0223 H 1 noname 0.0631 32 H3 6.8253 3.0350 -0.4800 H 1 noname 0.0650 33 H4 5.0670 4.7403 -0.3336 H 1 noname 0.0623 34 H5 -1.9998 3.0419 0.7883 H 1 noname 0.0651 35 H6 8.3624 -3.8261 0.0977 H 1 noname 0.0625 36 H7 8.4180 -1.5345 1.3464 H 1 noname 0.0280 37 H8 7.4533 -0.3470 0.4367 H 1 noname 0.0280 38 H9 8.7131 -1.2925 -0.3921 H 1 noname 0.0280 39 H10 4.5452 -5.0979 -0.5413 H 1 noname 0.0663 40 H11 -2.9159 -1.0912 1.2658 H 1 noname 0.0631 41 H12 -3.6112 1.2355 1.2549 H 1 noname 0.0623 42 H13 6.8230 -5.5032 -0.4524 H 1 noname 0.0624 43 H14 -1.2463 -3.9381 0.6504 H 1 noname 0.2216 @BOND 1 1 10 1 2 1 11 1 3 2 13 1 4 2 18 1 5 3 20 2 6 4 29 1 7 4 43 1 8 5 29 2 9 6 8 1 10 6 11 1 11 6 30 1 12 7 13 2 13 7 16 1 14 8 9 2 15 8 10 1 16 9 13 1 17 9 14 1 18 10 15 2 19 11 12 2 20 12 17 1 21 12 20 1 22 14 19 2 23 14 31 1 24 15 19 1 25 15 32 1 26 16 18 1 27 16 21 2 28 17 22 2 29 17 24 1 30 18 23 2 31 19 33 1 32 20 25 1 33 21 26 1 34 21 29 1 35 22 28 1 36 22 35 1 37 23 27 1 38 23 34 1 39 24 36 1 40 24 37 1 41 24 38 1 42 25 28 2 43 25 39 1 44 26 27 2 45 26 40 1 46 27 41 1 47 28 42 1 @SUBSTRUCTURE 1 noname 1