@MOLECULE 50315437 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.0653 -1.5240 -0.1183 O.2 1 noname -0.2792 2 C1 1.4639 -0.4335 -0.2267 C.2 1 noname 0.1082 3 C2 0.3717 0.1391 0.5356 C.2 1 noname 0.0287 4 C3 1.6326 0.6606 -1.1498 C.2 1 noname 0.0597 5 C4 -0.3014 -0.3845 1.6747 C.2 1 noname 0.0574 6 C5 0.0059 1.3720 -0.0437 C.2 1 noname 0.0608 7 O2 0.7730 1.6868 -1.0933 O.3 1 noname -0.1810 8 C6 2.6663 0.6753 -1.9939 C.2 1 noname 0.0257 9 O3 0.0625 -1.5547 2.2408 O.3 1 noname -0.2747 10 C7 -1.3839 0.3961 2.1870 C.2 1 noname 0.0003 11 C8 -1.0703 2.1585 0.4527 C.2 1 noname 0.0030 12 C9 3.1234 1.7530 -2.7358 C.2 1 noname -0.0303 13 C10 -1.7637 1.6391 1.5850 C.2 1 noname 0.0353 14 C11 4.1728 1.7176 -3.6367 C.2 1 noname -0.0184 15 C12 2.8245 3.1161 -2.5495 C.2 1 noname -0.0945 16 O4 -2.8002 2.3335 2.1007 O.3 1 noname -0.2805 17 C13 4.4418 3.0636 -3.9909 C.2 1 noname -0.0900 18 C14 4.9864 0.6392 -4.0886 C.2 1 noname -0.0031 19 N1 3.6181 3.8796 -3.3243 N.3 1 noname -0.0644 20 C15 5.5416 3.4269 -4.8162 C.2 1 noname -0.0313 21 C16 6.0842 0.9954 -4.9212 C.2 1 noname 0.0096 22 C17 3.5864 5.2863 -3.4164 C.3 1 noname -0.0687 23 C18 6.3699 2.3517 -5.2504 C.2 1 noname -0.0155 24 O5 6.8776 0.0202 -5.4131 O.3 1 noname -0.2765 25 C19 7.9427 -0.2257 -4.5067 C.3 1 noname 0.0423 26 H1 3.1840 -0.2795 -2.0858 H 1 noname 0.0658 27 H2 0.0360 -1.4697 3.1967 H 1 noname 0.2182 28 H3 -1.9324 0.0350 3.0569 H 1 noname 0.0677 29 H4 -1.3481 3.1061 -0.0088 H 1 noname 0.0678 30 H5 2.0678 3.5313 -1.8838 H 1 noname 0.0797 31 H6 -2.7586 2.3056 3.0594 H 1 noname 0.2181 32 H7 4.7813 -0.3955 -3.8140 H 1 noname 0.0657 33 H8 5.7370 4.4617 -5.0977 H 1 noname 0.0643 34 H9 3.5767 5.7158 -2.4146 H 1 noname 0.0436 35 H10 4.4688 5.6352 -3.9529 H 1 noname 0.0436 36 H11 2.6892 5.5951 -3.9529 H 1 noname 0.0436 37 H12 7.2501 2.5739 -5.8536 H 1 noname 0.0650 38 H13 7.5762 -0.1411 -3.4837 H 1 noname 0.0535 39 H14 8.3347 -1.2295 -4.6704 H 1 noname 0.0535 40 H15 8.7350 0.5049 -4.6704 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 24 1 27 21 23 1 28 24 25 1 29 8 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 15 30 1 34 16 31 1 35 18 32 1 36 20 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1