@MOLECULE DB01071 45 49 1 SMALL USER_CHARGES @ATOM 1 S1 3.4685 -1.8906 3.3323 S.3 1 noname -0.0979 2 C1 3.9040 -0.5805 2.2375 C.2 1 noname -0.0261 3 C2 2.3332 -1.1222 4.4409 C.2 1 noname -0.0261 4 C3 2.9914 0.5212 2.0139 C.2 1 noname -0.0055 5 C4 5.1990 -0.6403 1.6349 C.2 1 noname -0.0369 6 C5 1.5546 0.0286 3.9969 C.2 1 noname -0.0055 7 C6 2.2414 -1.6274 5.7804 C.2 1 noname -0.0369 8 N1 1.7812 0.6639 2.7392 N.3 1 noname -0.0083 9 C7 3.4218 1.5246 1.0579 C.2 1 noname -0.0516 10 C8 5.5722 0.4162 0.7573 C.2 1 noname -0.0769 11 C9 0.6377 0.6036 4.9624 C.2 1 noname -0.0516 12 C10 1.3323 -0.9890 6.6649 C.2 1 noname -0.0769 13 C11 0.7843 1.6058 2.1920 C.3 1 noname 0.0125 14 C12 4.6876 1.4772 0.4481 C.2 1 noname -0.0585 15 C13 0.5344 0.1155 6.2809 C.2 1 noname -0.0585 16 C14 -0.5961 1.0049 2.0129 C.3 1 noname -0.0121 17 C15 -0.6867 -0.4913 1.4848 C.3 1 noname -0.0337 18 C16 -1.4507 1.9477 1.0829 C.3 1 noname 0.0026 19 C17 -0.3263 -0.5839 -0.0568 C.3 1 noname -0.0371 20 C18 -2.1982 -0.9124 1.6792 C.3 1 noname -0.0371 21 N2 -2.2567 1.1175 0.0971 N.3 1 noname -0.3029 22 C19 -1.2896 0.4045 -0.8414 C.3 1 noname -0.0015 23 C20 -3.1085 0.0875 0.8384 C.3 1 noname -0.0015 24 H1 5.8808 -1.4661 1.8382 H 1 noname 0.0635 25 H2 2.8444 -2.4712 6.1160 H 1 noname 0.0635 26 H3 2.7650 2.3508 0.7857 H 1 noname 0.0639 27 H4 6.5655 0.4128 0.3084 H 1 noname 0.0623 28 H5 -0.0030 1.4406 4.6845 H 1 noname 0.0639 29 H6 1.2428 -1.3637 7.6845 H 1 noname 0.0623 30 H7 0.6829 2.3872 2.9452 H 1 noname 0.0442 31 H8 1.1419 1.8550 1.1929 H 1 noname 0.0442 32 H9 4.9801 2.2551 -0.2572 H 1 noname 0.0623 33 H10 -0.1490 0.5831 6.9897 H 1 noname 0.0623 34 H11 -0.9469 0.9665 3.0442 H 1 noname 0.0332 35 H12 0.0090 -1.1359 2.0220 H 1 noname 0.0307 36 H13 -2.1795 2.4533 1.7164 H 1 noname 0.0434 37 H14 -0.7519 2.5312 0.4835 H 1 noname 0.0434 38 H15 0.6884 -0.2029 -0.1723 H 1 noname 0.0282 39 H16 -0.5690 -1.5954 -0.3827 H 1 noname 0.0282 40 H17 -2.3115 -1.9011 1.2345 H 1 noname 0.0282 41 H18 -2.4376 -0.7574 2.7313 H 1 noname 0.0282 42 H19 -0.6637 1.1891 -1.2665 H 1 noname 0.0430 43 H20 -1.9131 -0.2080 -1.4926 H 1 noname 0.0430 44 H21 -3.6007 -0.5003 0.0636 H 1 noname 0.0430 45 H22 -3.7044 0.6567 1.5519 H 1 noname 0.0430 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 16 13 1 19 16 17 1 20 16 18 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 22 1 27 21 23 1 28 5 24 1 29 7 25 1 30 9 26 1 31 10 27 1 32 11 28 1 33 12 29 1 34 13 30 1 35 13 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 17 35 1 40 18 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 @SUBSTRUCTURE 1 noname 1