@MOLECULE 86709849 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.9684 0.1255 -3.8348 O.2 1 noname -0.2832 2 O2 0.0049 1.9439 -2.5979 O.2 1 noname -0.2841 3 O3 2.7933 0.7622 1.1550 O.2 1 noname -0.2827 4 O4 4.9143 -1.3288 -4.9269 O.2 1 noname -0.2894 5 O5 0.7690 1.0190 3.2725 O.3 1 noname -0.2813 6 N1 1.7352 1.1252 -1.0343 N.3 1 noname 0.0907 7 N2 2.8097 -1.4868 -3.7686 N.3 1 noname 0.0786 8 N3 -2.4714 2.5738 -1.0424 N.3 1 noname -0.1466 9 C1 2.4626 0.0499 -1.8132 C.3 1 noname 0.0999 10 C2 3.9288 0.5417 -2.0145 C.3 1 noname -0.0198 11 C3 4.8881 -0.5318 -2.5985 C.3 1 noname 0.0236 12 C4 1.9449 -0.3781 -3.2386 C.2 1 noname 0.0883 13 C5 0.3978 1.6669 -1.4440 C.2 1 noname 0.0683 14 C6 1.8057 1.0601 0.4490 C.2 1 noname 0.0759 15 C7 -0.3402 1.7974 -0.1950 C.2 1 noname 0.0229 16 C8 0.4615 1.4222 0.8983 C.2 1 noname 0.0490 17 C9 4.2579 -1.1412 -3.8798 C.2 1 noname 0.0804 18 C10 -1.7077 2.1860 -0.0120 C.2 1 noname 0.0066 19 C11 -0.0207 1.3804 2.2389 C.2 1 noname 0.0156 20 C12 -2.2198 2.1396 1.3287 C.2 1 noname -0.0311 21 C13 -1.3850 1.7425 2.4223 C.2 1 noname -0.0057 22 H1 2.4668 -0.8705 -1.1866 H 1 noname 0.0574 23 H2 3.9319 1.4209 -2.6588 H 1 noname 0.0293 24 H3 4.3380 0.8616 -1.0562 H 1 noname 0.0293 25 H4 5.0448 -1.3189 -1.8609 H 1 noname 0.0361 26 H5 5.8903 -0.1487 -2.7910 H 1 noname 0.0361 27 H6 2.4564 -2.3550 -4.0179 H 1 noname 0.1400 28 H7 -3.1920 2.3931 1.5046 H 1 noname 0.0640 29 H8 -1.7805 1.7183 3.3622 H 1 noname 0.0650 30 H9 -3.3595 2.7955 -0.7213 H 1 noname 0.1243 31 H10 -2.5321 1.8533 -1.6891 H 1 noname 0.1243 32 H11 0.2535 1.0542 4.1053 H 1 noname 0.2182 @BOND 1 1 12 2 2 2 13 2 3 3 14 2 4 4 17 2 5 5 19 1 6 5 32 1 7 6 9 1 8 6 13 1 9 6 14 1 10 7 12 1 11 7 17 1 12 7 27 1 13 8 18 1 14 8 30 1 15 8 31 1 16 9 10 1 17 9 12 1 18 9 22 1 19 10 11 1 20 10 23 1 21 10 24 1 22 11 17 1 23 11 25 1 24 11 26 1 25 13 15 1 26 14 16 1 27 15 16 1 28 15 18 2 29 16 19 2 30 18 20 1 31 19 21 1 32 20 21 2 33 20 28 1 34 21 29 1 @SUBSTRUCTURE 1 noname 1