@MOLECULE 71767465 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5211 0.8167 -0.5332 S.3 1 noname -0.1300 2 F1 1.6452 -0.3321 1.3683 F 1 noname -0.2417 3 O1 -0.9098 1.2071 3.1390 O.3 1 noname -0.3886 4 O2 -0.1429 4.1873 1.6465 O.3 1 noname -0.3950 5 O3 -2.2621 -2.1310 -0.9500 O.2 1 noname -0.2497 6 N1 -0.0568 -1.8258 -0.4332 N.3 1 noname 0.0492 7 N2 -0.7131 -3.4825 -1.9649 N.2 1 noname -0.1596 8 N3 0.8777 -4.8719 -2.9749 N.3 1 noname -0.1313 9 C1 -0.0682 1.2097 1.9952 C.3 1 noname 0.1018 10 C2 0.3002 -0.2505 1.6209 C.3 1 noname 0.1526 11 C3 -0.7522 1.9949 0.8544 C.3 1 noname 0.0585 12 C4 -0.4875 -0.7587 0.3898 C.3 1 noname 0.1031 13 C5 0.0360 3.2756 0.5727 C.3 1 noname 0.0577 14 C6 1.2766 -2.1594 -0.6071 C.2 1 noname -0.0558 15 C7 -1.0671 -2.4624 -1.1070 C.2 1 noname 0.0993 16 C8 1.6735 -3.2035 -1.4774 C.2 1 noname -0.0093 17 C9 0.6012 -3.8574 -2.1443 C.2 1 noname -0.0360 18 H1 0.8527 1.7313 2.2559 H 1 noname 0.0644 19 H2 0.1700 -0.9310 2.4623 H 1 noname 0.0715 20 H3 -1.8126 2.1306 1.0670 H 1 noname 0.0469 21 H4 -1.5378 -0.8823 0.6536 H 1 noname 0.0625 22 H5 -0.3237 3.7277 -0.3516 H 1 noname 0.0576 23 H6 1.0945 3.0360 0.4720 H 1 noname 0.0576 24 H7 -0.4402 0.7861 3.8891 H 1 noname 0.2106 25 H8 1.9901 -1.6400 -0.0957 H 1 noname 0.0758 26 H9 0.3620 5.0077 1.4661 H 1 noname 0.2100 27 H10 2.6496 -3.4654 -1.6148 H 1 noname 0.0666 28 H11 0.0525 -5.2149 -3.3523 H 1 noname 0.1257 29 H12 1.3269 -5.5781 -2.4846 H 1 noname 0.1257 @BOND 1 1 11 1 2 1 12 1 3 10 2 1 4 9 3 1 5 3 24 1 6 4 13 1 7 4 26 1 8 5 15 2 9 12 6 1 10 6 14 1 11 6 15 1 12 7 15 1 13 7 17 2 14 8 17 1 15 8 28 1 16 8 29 1 17 9 10 1 18 9 11 1 19 9 18 1 20 10 12 1 21 10 19 1 22 11 13 1 23 11 20 1 24 12 21 1 25 13 22 1 26 13 23 1 27 14 16 2 28 14 25 1 29 16 17 1 30 16 27 1 @SUBSTRUCTURE 1 noname 1