@MOLECULE DB02281 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6980 1.1561 0.6269 O.3 1 noname -0.3607 2 C1 -1.3685 1.5242 0.3036 C.3 1 noname 0.1281 3 C2 -3.3850 1.5322 -0.5687 C.3 1 noname 0.1101 4 C3 -0.4490 1.0702 1.3569 C.2 1 noname -0.0190 5 C4 -1.1541 0.9395 -1.1029 C.3 1 noname 0.1143 6 C5 -2.5015 1.1578 -1.7649 C.3 1 noname 0.1113 7 C6 -4.7102 0.7726 -0.6559 C.3 1 noname 0.0721 8 N1 -0.5197 1.4746 2.6446 N.3 1 noname -0.0081 9 C7 0.6045 0.1766 1.2672 C.2 1 noname 0.1045 10 O2 -0.1639 1.6958 -1.7840 O.3 1 noname -0.3871 11 O3 -2.4181 2.2607 -2.6554 O.3 1 noname -0.3874 12 O4 -5.5131 1.0906 0.4713 O.3 1 noname -0.3934 13 N2 0.4055 0.9027 3.3616 N.2 1 noname -0.2656 14 N3 1.0965 -0.5435 0.2115 N.2 1 noname -0.2344 15 C8 1.1202 0.0956 2.5612 C.2 1 noname 0.0640 16 C9 2.1469 -1.3860 0.4169 C.2 1 noname 0.0515 17 C10 2.2078 -0.7767 2.7693 C.2 1 noname 0.0833 18 N4 2.6729 -1.4809 1.6799 N.2 1 noname -0.2317 19 N5 2.7673 -0.9156 3.9790 N.3 1 noname -0.1018 20 H1 -1.2186 2.6036 0.3266 H 1 noname 0.0698 21 H2 -3.5594 2.6063 -0.5061 H 1 noname 0.0656 22 H3 -0.7792 -0.0832 -1.1443 H 1 noname 0.0660 23 H4 -2.8565 0.3407 -2.3930 H 1 noname 0.0657 24 H5 -5.2590 1.1489 -1.5192 H 1 noname 0.0591 25 H6 -4.4953 -0.2925 -0.5687 H 1 noname 0.0591 26 H7 -1.1872 2.1289 3.0270 H 1 noname 0.1752 27 H8 0.4043 2.1297 -1.1433 H 1 noname 0.2107 28 H9 -2.3566 3.0752 -2.1511 H 1 noname 0.2106 29 H10 -5.8117 0.2801 0.8904 H 1 noname 0.2101 30 H11 2.5560 -1.9692 -0.4081 H 1 noname 0.1062 31 H12 3.7720 -0.9680 4.0676 H 1 noname 0.1258 32 H13 2.1843 -0.9680 4.8021 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 13 15 2 17 14 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 2 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 16 30 1 33 19 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1