@MOLECULE 76957205 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.0833 2.0857 -0.9912 O.3 1 noname -0.2611 2 O2 -7.6171 -2.0717 -2.1718 O.2 1 noname -0.2830 3 O3 3.4711 1.1477 -0.2661 O.2 1 noname -0.2663 4 N1 -4.7264 -1.5305 -0.1420 N.2 1 noname -0.2670 5 N2 -5.8659 -1.9710 -0.5616 N.3 1 noname 0.0629 6 N3 1.4427 0.0537 0.3561 N.3 1 noname -0.1238 7 C1 -4.8794 0.4292 -1.4697 C.3 1 noname 0.0086 8 C2 -4.1120 -0.4591 -0.5605 C.2 1 noname 0.0215 9 C3 -5.8681 -0.3267 -2.4145 C.3 1 noname 0.0311 10 C4 -2.7271 -0.2768 -0.2649 C.2 1 noname -0.0233 11 C5 -5.6510 1.4604 -0.6438 C.3 1 noname -0.0564 12 C6 -6.5711 -1.5386 -1.7424 C.2 1 noname 0.0899 13 C7 -2.0126 0.8900 -0.7056 C.2 1 noname 0.0029 14 C8 -0.6110 0.9938 -0.4927 C.2 1 noname 0.0303 15 C9 0.0883 -0.0695 0.1763 C.2 1 noname 0.0156 16 C10 -1.9783 -1.3227 0.3798 C.2 1 noname -0.0381 17 C11 -0.5789 -1.2423 0.6222 C.2 1 noname -0.0197 18 C12 1.3312 2.4217 -0.3187 C.3 1 noname 0.1272 19 C13 2.2340 1.1743 -0.0892 C.2 1 noname 0.1440 20 H1 -4.1929 1.0569 -2.0379 H 1 noname 0.0371 21 H2 -6.6202 0.3696 -2.7856 H 1 noname 0.0368 22 H3 -5.3530 -0.7164 -3.2925 H 1 noname 0.0368 23 H4 -6.2144 2.1125 -1.3113 H 1 noname 0.0237 24 H5 -6.3386 0.9469 0.0281 H 1 noname 0.0237 25 H6 -4.9498 2.0566 -0.0600 H 1 noname 0.0237 26 H7 -2.5131 1.6461 -1.1726 H 1 noname 0.0657 27 H8 -2.4749 -2.1624 0.6774 H 1 noname 0.0630 28 H9 -0.0765 -1.9934 1.0953 H 1 noname 0.0640 29 H10 -6.2896 -2.6621 -0.0289 H 1 noname 0.1590 30 H11 1.9020 -0.6659 0.8166 H 1 noname 0.1372 31 H12 1.1121 2.8928 0.6395 H 1 noname 0.0670 32 H13 1.8829 3.1978 -0.8491 H 1 noname 0.0670 @BOND 1 1 14 1 2 1 18 1 3 2 12 2 4 3 19 2 5 4 5 1 6 4 8 2 7 5 12 1 8 5 29 1 9 6 15 1 10 6 19 1 11 6 30 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 20 1 16 8 10 1 17 9 12 1 18 9 21 1 19 9 22 1 20 10 13 2 21 10 16 1 22 11 23 1 23 11 24 1 24 11 25 1 25 13 14 1 26 13 26 1 27 14 15 2 28 15 17 1 29 16 17 2 30 16 27 1 31 17 28 1 32 18 19 1 33 18 31 1 34 18 32 1 @SUBSTRUCTURE 1 noname 1