@MOLECULE 337349-54-9 43 46 1 SMALL USER_CHARGES @ATOM 1 C1 1.5554 -0.0411 -0.2045 C.3 1 noname 0.0423 2 O1 0.1196 0.0422 -0.1349 O.3 1 noname -0.2772 3 C2 -0.3351 0.6456 1.0065 C.2 1 noname 0.0077 4 C3 -0.8155 1.9693 0.9521 C.2 1 noname -0.0201 5 C4 -1.2982 2.5967 2.1151 C.2 1 noname -0.0152 6 C5 -1.2926 1.9137 3.3522 C.2 1 noname -0.0276 7 C6 -0.8201 0.5831 3.3981 C.2 1 noname -0.0152 8 C7 -0.3618 -0.0524 2.2318 C.2 1 noname -0.0201 9 N1 -1.7397 2.5427 4.4896 N.3 1 noname -0.0940 10 C8 -0.9765 3.5414 5.0619 C.2 1 noname 0.1205 11 O2 0.1483 3.8421 4.5912 O.2 1 noname -0.2677 12 C9 -1.4450 4.2407 6.1989 C.2 1 noname 0.0593 13 C10 -2.6792 3.8128 6.7107 C.2 1 noname 0.1059 14 N2 -3.4140 2.8312 6.1499 N.2 1 noname -0.1650 15 C11 -2.9583 2.2001 5.0396 C.2 1 noname 0.0725 16 S1 -4.0664 1.0217 4.3434 S.3 1 noname -0.0443 17 C12 -3.8236 -0.5063 5.3008 C.3 1 noname 0.0879 18 C13 -4.5004 -1.5138 4.6843 C.1 1 noname 0.0685 19 N3 -5.0795 -2.3571 4.1624 N.1 1 noname -0.1922 20 S2 -3.0534 4.7947 8.1112 S.3 1 noname -0.1796 21 C14 -1.6012 5.7765 8.0099 C.2 1 noname 0.0201 22 C15 -0.8550 5.3316 6.9002 C.2 1 noname 0.0141 23 C16 0.4339 5.9948 6.5491 C.3 1 noname 0.0212 24 C17 0.7082 7.3294 7.3030 C.3 1 noname -0.0488 25 C18 0.2774 7.2487 8.7884 C.3 1 noname -0.0481 26 C19 -1.2261 6.8810 8.9140 C.3 1 noname 0.0319 27 H1 1.9673 -0.0650 0.8044 H 1 noname 0.0535 28 H2 1.8413 -0.9492 -0.7353 H 1 noname 0.0535 29 H3 1.9445 0.8278 -0.7353 H 1 noname 0.0535 30 H4 -0.8137 2.5105 0.0060 H 1 noname 0.0650 31 H5 -1.6782 3.6167 2.0573 H 1 noname 0.0640 32 H6 -0.8091 0.0409 4.3437 H 1 noname 0.0640 33 H7 -0.0264 -1.0885 2.2777 H 1 noname 0.0650 34 H8 -2.7931 -0.8561 5.2395 H 1 noname 0.0544 35 H9 -4.3254 -0.4557 6.2671 H 1 noname 0.0544 36 H10 1.2040 5.2939 6.8716 H 1 noname 0.0316 37 H11 0.3368 6.2502 5.4940 H 1 noname 0.0316 38 H12 1.7899 7.4636 7.3072 H 1 noname 0.0270 39 H13 0.0676 8.0807 6.8412 H 1 noname 0.0270 40 H14 0.8358 6.4212 9.2260 H 1 noname 0.0270 41 H15 0.3850 8.2543 9.1949 H 1 noname 0.0270 42 H16 -1.3795 6.4933 9.9210 H 1 noname 0.0324 43 H17 -1.7979 7.7424 8.5686 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 9 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 3 21 13 20 1 22 20 21 1 23 21 22 2 24 12 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 21 26 1 30 1 27 1 31 1 28 1 32 1 29 1 33 4 30 1 34 5 31 1 35 7 32 1 36 8 33 1 37 17 34 1 38 17 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1