@MOLECULE 50072961 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 3.6486 -0.1995 0.7266 S 1 noname 0.0528 2 O1 5.1292 -0.0998 0.1557 O.2 1 noname -0.1879 3 O2 2.9848 -1.5612 0.2436 O.2 1 noname -0.1879 4 C1 2.6772 1.1896 0.1210 C.3 1 noname 0.1215 5 C2 3.6953 -0.1599 2.5256 C.3 1 noname 0.0693 6 C3 1.3900 1.4621 0.7861 C.2 1 noname 0.0285 7 C4 2.4682 0.6083 -1.2904 C.3 1 noname -0.0233 8 C5 2.9553 2.0434 -1.1345 C.3 1 noname -0.0233 9 C6 3.9535 -1.5700 3.0602 C.3 1 noname -0.0325 10 C7 2.5379 -0.9900 3.0842 C.3 1 noname -0.0325 11 N1 0.4954 0.4380 0.9405 N.2 1 noname -0.2465 12 C8 1.0713 2.7540 1.2490 C.2 1 noname -0.0023 13 C9 -0.7592 0.5759 1.4589 C.2 1 noname 0.0724 14 C10 -0.2328 2.8732 1.7454 C.2 1 noname 0.0457 15 N2 -1.0773 1.8268 1.8043 N.2 1 noname -0.2318 16 C11 -1.7032 -0.4675 1.6388 C.2 1 noname -0.0215 17 N3 -0.7253 3.9718 2.2746 N.3 1 noname -0.0906 18 C12 -2.9906 -0.2181 2.2519 C.2 1 noname -0.0130 19 C13 -1.3562 -1.7839 1.1976 C.2 1 noname -0.0130 20 C14 -1.4859 4.8793 1.4334 C.3 1 noname 0.0365 21 C15 -0.7083 3.9292 3.7214 C.3 1 noname 0.0284 22 C16 -3.9290 -1.2811 2.4114 C.2 1 noname -0.0257 23 C17 -2.2789 -2.8607 1.3471 C.2 1 noname -0.0257 24 C18 -2.5655 5.5886 2.2888 C.3 1 noname 0.0625 25 C19 -2.1622 4.0889 0.3115 C.3 1 noname -0.0469 26 C20 -2.2090 3.8860 4.1044 C.3 1 noname 0.0599 27 C21 -3.5495 -2.5840 1.9499 C.2 1 noname -0.0051 28 O3 -3.0856 4.8397 3.4169 O.3 1 noname -0.3783 29 N4 -4.4234 -3.5903 2.0884 N.3 1 noname -0.1710 30 C22 -5.1800 -3.6617 1.0213 C.2 1 noname -0.0147 31 S2 -6.3887 -4.8523 0.9143 S.2 1 noname -0.1107 32 N5 -5.0051 -2.8155 0.0367 N.3 1 noname -0.1097 33 C23 -4.6830 -3.5232 -1.1396 C.3 1 noname 0.0250 34 C24 -4.4788 -2.5349 -2.2896 C.3 1 noname 0.0561 35 O4 -4.1544 -3.2476 -3.4742 O.3 1 noname -0.3949 36 H1 4.0970 0.8081 2.8252 H 1 noname 0.0499 37 H2 3.2189 -0.1095 -1.6208 H 1 noname 0.0290 38 H3 1.4307 0.4958 -1.6053 H 1 noname 0.0290 39 H4 2.2185 2.8164 -1.3528 H 1 noname 0.0290 40 H5 4.0067 2.2111 -1.3683 H 1 noname 0.0290 41 H6 4.1375 -2.3346 2.3055 H 1 noname 0.0283 42 H7 4.4579 -1.6240 4.0250 H 1 noname 0.0283 43 H8 2.1689 -0.6862 4.0638 H 1 noname 0.0283 44 H9 1.8486 -1.3968 2.3443 H 1 noname 0.0283 45 H10 1.7724 3.5883 1.2251 H 1 noname 0.0676 46 H11 -3.2563 0.7810 2.5973 H 1 noname 0.0630 47 H12 -0.3821 -1.9678 0.7444 H 1 noname 0.0630 48 H13 -0.7703 5.5902 1.0203 H 1 noname 0.0492 49 H14 -0.2420 2.9861 4.0062 H 1 noname 0.0459 50 H15 -0.2820 4.8728 4.0622 H 1 noname 0.0459 51 H16 -4.9019 -1.1040 2.8699 H 1 noname 0.0639 52 H17 -2.0207 -3.8648 1.0108 H 1 noname 0.0639 53 H18 -2.0829 6.4520 2.7467 H 1 noname 0.0582 54 H19 -3.4328 5.7277 1.6434 H 1 noname 0.0582 55 H20 -2.0487 3.0213 0.4998 H 1 noname 0.0247 56 H21 -3.2221 4.3411 0.2772 H 1 noname 0.0247 57 H22 -1.6976 4.3411 -0.6417 H 1 noname 0.0247 58 H23 -2.5785 2.9100 3.7899 H 1 noname 0.0580 59 H24 -2.2672 4.1788 5.1528 H 1 noname 0.0580 60 H25 -4.5009 -4.2075 2.8841 H 1 noname 0.1360 61 H26 -5.0997 -1.8175 0.1597 H 1 noname 0.1300 62 H27 -3.7280 -4.0063 -0.9332 H 1 noname 0.0456 63 H28 -5.5624 -4.1272 -1.3628 H 1 noname 0.0456 64 H29 -5.4344 -2.0518 -2.4933 H 1 noname 0.0576 65 H30 -3.6000 -1.9309 -2.0637 H 1 noname 0.0576 66 H31 -4.2013 -4.1910 -3.3030 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 8 1 13 9 10 1 14 11 13 1 15 12 14 2 16 13 15 2 17 13 16 1 18 14 17 1 19 14 15 1 20 16 18 2 21 16 19 1 22 20 17 1 23 17 21 1 24 18 22 1 25 19 23 2 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 23 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 12 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 29 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1