@MOLECULE DB05219 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.1006 1.1109 0.5746 O.3 1 noname -0.2758 2 C1 1.2665 -0.1664 -0.0737 C.3 1 noname 0.0576 3 B1 0.0198 1.9121 -0.1884 B 1 noname 0.1202 4 C2 0.0241 -0.4124 -0.7985 C.2 1 noname 0.0030 5 O2 0.6902 2.8052 -1.2341 O.3 1 noname -0.2899 6 C3 -0.7384 0.7575 -0.9023 C.2 1 noname -0.0278 7 C4 -0.4110 -1.6369 -1.3698 C.2 1 noname 0.0000 8 C5 -1.9836 0.7997 -1.5779 C.2 1 noname -0.0099 9 C6 -1.6964 -1.6399 -2.0019 C.2 1 noname 0.0291 10 C7 -2.4687 -0.4403 -2.1055 C.2 1 noname -0.0103 11 O3 -2.1861 -2.7919 -2.5074 O.3 1 noname -0.2003 12 C8 -2.8990 -3.4331 -1.5571 C.2 1 noname 0.0155 13 C9 -3.5045 -4.6506 -1.8456 C.2 1 noname -0.0100 14 C10 -3.0276 -2.8758 -0.2902 C.2 1 noname -0.0100 15 C11 -4.2385 -5.3108 -0.8671 C.2 1 noname -0.0054 16 C12 -3.7616 -3.5361 0.6883 C.2 1 noname -0.0054 17 C13 -4.3671 -4.7536 0.3998 C.2 1 noname -0.0133 18 C14 -5.0493 -5.3673 1.3093 C.1 1 noname 0.0572 19 N1 -5.6555 -5.9126 2.1174 N.1 1 noname -0.1843 20 H1 2.0633 -0.0562 -0.8092 H 1 noname 0.0601 21 H2 1.3482 -0.9199 0.7096 H 1 noname 0.0601 22 H3 1.2019 3.4868 -0.7922 H 1 noname 0.1901 23 H4 0.2111 -2.5308 -1.3253 H 1 noname 0.0653 24 H5 -2.5367 1.7327 -1.6856 H 1 noname 0.0619 25 H6 -3.4424 -0.4717 -2.5944 H 1 noname 0.0650 26 H7 -3.4037 -5.0876 -2.8390 H 1 noname 0.0650 27 H8 -2.5527 -1.9211 -0.0640 H 1 noname 0.0650 28 H9 -4.7133 -6.2656 -1.0933 H 1 noname 0.0637 29 H10 -3.8624 -3.0991 1.6817 H 1 noname 0.0637 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 3 22 2 20 1 23 2 21 1 24 5 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 @SUBSTRUCTURE 1 noname 1