@MOLECULE 71587592 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.4559 -1.0169 0.1854 O.3 1 noname -0.3831 2 O2 4.0779 2.6722 1.7075 O.3 1 noname -0.3956 3 O3 0.1597 -1.1978 -1.2574 O.2 1 noname -0.2866 4 O4 -3.4909 -0.1567 3.8202 O.3 1 noname -0.2186 5 O5 -4.2003 -0.8710 1.8606 O.2 1 noname -0.2555 6 N1 -0.5450 0.4856 0.0885 N.3 1 noname -0.0704 7 C1 2.1531 1.3840 0.6991 C.3 1 noname 0.0223 8 C2 1.8473 0.1719 -0.2870 C.3 1 noname 0.1344 9 C3 3.7049 1.5925 0.8429 C.3 1 noname 0.0513 10 C4 1.6593 1.1247 2.1719 C.3 1 noname -0.0547 11 C5 1.6215 2.7417 0.0915 C.3 1 noname -0.0547 12 C6 0.4241 -0.2122 -0.5225 C.2 1 noname 0.0521 13 C7 -1.8432 0.0305 0.3933 C.3 1 noname 0.0121 14 C8 -1.9874 0.0728 1.9328 C.3 1 noname 0.0464 15 C9 -3.2702 -0.3524 2.5124 C.2 1 noname 0.1354 16 H1 2.3074 0.3309 -1.2583 H 1 noname 0.0704 17 H2 4.1725 1.7836 -0.1247 H 1 noname 0.0570 18 H3 4.1793 0.6982 1.2491 H 1 noname 0.0570 19 H4 1.8020 1.9707 2.8458 H 1 noname 0.0238 20 H5 0.6624 0.7578 2.2814 H 1 noname 0.0238 21 H6 1.6530 3.5698 0.8090 H 1 noname 0.0238 22 H7 0.6157 2.6863 -0.3486 H 1 noname 0.0238 23 H8 2.2788 2.9849 -0.7433 H 1 noname 0.0238 24 H9 2.2783 0.3073 2.5418 H 1 noname 0.0238 25 H10 -0.3025 1.3511 0.4697 H 1 noname 0.1310 26 H11 2.1043 -1.2329 1.0743 H 1 noname 0.2111 27 H12 -2.5774 0.6973 -0.0589 H 1 noname 0.0438 28 H13 -2.0196 -0.9802 0.0251 H 1 noname 0.0438 29 H14 5.0550 2.7379 1.7452 H 1 noname 0.2100 30 H15 -1.7386 1.0707 2.2937 H 1 noname 0.0386 31 H16 -1.2323 -0.5699 2.3855 H 1 noname 0.0386 32 H17 -4.3602 -0.4241 4.1492 H 1 noname 0.2213 @BOND 1 8 1 1 2 1 26 1 3 2 9 1 4 2 29 1 5 3 12 2 6 4 15 1 7 4 32 1 8 5 15 2 9 6 12 1 10 6 13 1 11 6 25 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 11 1 16 8 12 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 24 1 23 11 21 1 24 11 22 1 25 11 23 1 26 13 14 1 27 13 27 1 28 13 28 1 29 14 15 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1