@MOLECULE DB01950 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0250 0.0431 0.1687 S.3 1 noname -0.0727 2 C1 1.7416 0.0198 0.0469 C.2 1 noname 0.1455 3 C2 -0.4153 1.7571 -0.0130 C.2 1 noname 0.1365 4 N1 1.9766 1.3393 -0.1309 N.2 1 noname -0.1727 5 N2 2.5981 -1.0087 0.1120 N.3 1 noname -0.0871 6 N3 -1.5533 2.3958 -0.0107 N.2 1 noname 0.0172 7 C3 0.9125 2.2034 -0.1612 C.2 1 noname 0.1189 8 C4 3.9152 -0.7924 -0.0074 C.2 1 noname 0.0492 9 O1 -1.5725 3.5523 -0.1505 O.2 1 noname -0.1360 10 O2 -2.6356 1.7593 0.1435 O.3 1 noname -0.1360 11 O3 4.3448 0.3688 -0.1795 O.2 1 noname -0.2724 12 N4 4.7717 -1.8209 0.0577 N.3 1 noname -0.0538 13 C5 6.1575 -1.5933 -0.0679 C.3 1 noname 0.0291 14 C6 6.8707 -2.8629 0.0368 C.2 1 noname -0.0598 15 C7 8.2572 -2.8911 -0.0577 C.2 1 noname -0.0435 16 C8 6.1632 -4.0435 0.2309 C.2 1 noname -0.0435 17 C9 8.9362 -4.0999 0.0420 C.2 1 noname -0.0285 18 C10 6.8421 -5.2523 0.3305 C.2 1 noname -0.0285 19 C11 8.2286 -5.2805 0.2361 C.2 1 noname 0.0000 20 O4 8.8881 -6.4545 0.3329 O.3 1 noname -0.2774 21 C12 9.0257 -7.0280 -0.9589 C.3 1 noname 0.0423 22 H1 2.2510 -1.9469 0.2510 H 1 noname 0.1408 23 H2 1.1256 3.2625 -0.3056 H 1 noname 0.0874 24 H3 4.3832 -2.7426 0.1977 H 1 noname 0.1327 25 H4 6.3127 -1.2151 -1.0784 H 1 noname 0.0483 26 H5 6.4447 -0.9868 0.7911 H 1 noname 0.0483 27 H6 8.8120 -1.9653 -0.2099 H 1 noname 0.0626 28 H7 5.0759 -4.0214 0.3049 H 1 noname 0.0626 29 H8 10.0234 -4.1220 -0.0321 H 1 noname 0.0650 30 H9 6.2873 -6.1781 0.4827 H 1 noname 0.0650 31 H10 9.0170 -8.1148 -0.8767 H 1 noname 0.0535 32 H11 8.1979 -6.7046 -1.5900 H 1 noname 0.0535 33 H12 9.9679 -6.7046 -1.4014 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 6 9 2 10 6 10 1 11 8 11 2 12 8 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 19 1 21 19 20 1 22 20 21 1 23 5 22 1 24 7 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 21 31 1 33 21 32 1 34 21 33 1 @SUBSTRUCTURE 1 noname 1