@MOLECULE 29 31 1 SMALL USER_CHARGES @ATOM 1 C1 1.5273 -0.0723 -0.0438 C.3 1 noname 0.0423 2 O1 0.0921 -0.1091 0.0660 O.3 1 noname -0.2774 3 C2 -0.3794 0.5984 1.1384 C.2 1 noname 0.0056 4 C3 -0.6168 -0.0510 2.3742 C.2 1 noname -0.0009 5 C4 -1.1052 0.7013 3.4688 C.2 1 noname -0.0021 6 C5 -1.3511 2.0638 3.3009 C.2 1 noname -0.0118 7 C6 -1.1460 2.7266 2.0824 C.2 1 noname -0.0199 8 C7 -0.6594 1.9790 0.9935 C.2 1 noname -0.0145 9 N1 -1.7902 2.5546 4.4518 N.3 1 noname -0.1362 10 C8 -1.8404 1.5616 5.3514 C.2 1 noname 0.1010 11 O2 -2.2302 1.7926 6.5152 O.2 1 noname -0.2753 12 C9 -1.4225 0.3645 4.7811 C.2 1 noname 0.0524 13 C10 -1.3216 -0.8790 5.3015 C.2 1 noname 0.0099 14 C11 -1.5911 -1.3508 6.5855 C.2 1 noname -0.0572 15 C12 -1.4741 -2.6870 6.9766 C.2 1 noname 0.0178 16 N2 -1.8082 -2.8242 8.2687 N.2 1 noname -0.2417 17 C13 -2.1303 -1.5956 8.6953 C.2 1 noname -0.0516 18 N3 -2.0019 -0.7140 7.6952 N.3 1 noname -0.0388 19 H1 1.9678 -0.0610 0.9532 H 1 noname 0.0535 20 H2 1.8732 -0.9537 -0.5838 H 1 noname 0.0535 21 H3 1.8274 0.8257 -0.5838 H 1 noname 0.0535 22 H4 -0.4256 -1.1187 2.4817 H 1 noname 0.0657 23 H5 -1.3585 3.7912 1.9845 H 1 noname 0.0640 24 H6 -0.4987 2.4712 0.0343 H 1 noname 0.0650 25 H7 -2.0429 3.5187 4.6152 H 1 noname 0.1374 26 H8 -0.9695 -1.6123 4.5759 H 1 noname 0.0651 27 H9 -1.1601 -3.5215 6.3496 H 1 noname 0.0859 28 H10 -2.4501 -1.3494 9.7079 H 1 noname 0.1013 29 H11 -2.1861 0.2765 7.7667 H 1 noname 0.1537 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 5 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 14 18 1 21 1 19 1 22 1 20 1 23 1 21 1 24 4 22 1 25 7 23 1 26 8 24 1 27 9 25 1 28 13 26 1 29 15 27 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1