@MOLECULE DB04163 31 33 1 SMALL USER_CHARGES @ATOM 1 S1 2.3371 -1.6422 -0.2592 S.3 1 noname -0.0946 2 C1 1.2524 -0.3253 -0.5458 C.2 1 noname 0.0029 3 C2 3.8397 -1.0313 0.3425 C.2 1 noname -0.0256 4 C3 0.3754 0.1417 0.4625 C.2 1 noname -0.0590 5 C4 1.2033 0.3349 -1.8044 C.2 1 noname -0.0296 6 C5 4.8742 -1.9081 0.6476 C.2 1 noname -0.0349 7 C6 4.0124 0.3364 0.5207 C.2 1 noname -0.0349 8 C7 0.3806 -0.4745 1.7290 C.2 1 noname 0.0449 9 C8 -0.5350 1.2398 0.2369 C.2 1 noname 0.0591 10 C9 0.3048 1.4292 -2.0488 C.2 1 noname -0.0260 11 C10 6.0814 -1.4172 1.1311 C.2 1 noname -0.0538 12 C11 5.2196 0.8272 1.0042 C.2 1 noname -0.0538 13 N1 -0.4721 -0.0067 2.6806 N.2 1 noname -0.2619 14 N2 1.2057 -1.4974 1.9906 N.3 1 noname -0.1114 15 N3 -1.3616 1.6533 1.2425 N.2 1 noname -0.2701 16 C12 -0.5813 1.9006 -1.0293 C.2 1 noname -0.0059 17 C13 6.2541 -0.0496 1.3094 C.2 1 noname -0.0571 18 C14 -1.3306 1.0352 2.4546 C.2 1 noname 0.0812 19 N4 -2.1462 1.4495 3.4338 N.3 1 noname -0.0795 20 H1 1.8683 -0.0049 -2.5984 H 1 noname 0.0634 21 H2 4.7387 -2.9806 0.5078 H 1 noname 0.0634 22 H3 3.2011 1.0239 0.2814 H 1 noname 0.0634 23 H4 0.2951 1.9110 -3.0265 H 1 noname 0.0623 24 H5 6.8926 -2.1048 1.3704 H 1 noname 0.0623 25 H6 5.3551 1.8997 1.1440 H 1 noname 0.0623 26 H7 0.8359 -2.4321 2.0891 H 1 noname 0.1258 27 H8 2.1975 -1.3337 2.0891 H 1 noname 0.1258 28 H9 -1.2647 2.7304 -1.2101 H 1 noname 0.0645 29 H10 7.2008 0.3354 1.6885 H 1 noname 0.0622 30 H11 -1.7816 1.6057 4.3626 H 1 noname 0.1273 31 H12 -3.1257 1.6057 3.2429 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 16 2 17 11 17 2 18 12 17 1 19 13 18 2 20 15 18 1 21 18 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1