@MOLECULE 90479090 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5472 -1.1386 -2.9146 O.3 1 noname -0.2728 2 O2 -1.4546 -0.3534 -5.8450 O.3 1 noname -0.2854 3 O3 -6.1473 -2.1191 -0.9027 O.3 1 noname -0.2681 4 N1 0.1034 2.7617 -0.3556 N.3 1 noname -0.2986 5 C1 -1.2040 2.1237 -0.7008 C.3 1 noname 0.0395 6 C2 -1.2096 1.3577 -2.0039 C.2 1 noname -0.0442 7 C3 -1.7917 1.2911 0.4687 C.3 1 noname 0.0207 8 C4 -0.0864 1.4118 -2.8916 C.2 1 noname -0.0324 9 C5 1.3307 2.1857 -0.9709 C.3 1 noname 0.0026 10 C6 1.1837 2.0654 -2.5092 C.3 1 noname 0.0183 11 C7 -2.3127 0.5210 -2.3468 C.2 1 noname -0.0209 12 C8 -2.9480 0.4257 0.0642 C.2 1 noname -0.0472 13 C9 -3.1998 0.0812 -1.3189 C.2 1 noname -0.0072 14 C10 0.0387 4.1932 -0.6457 C.3 1 noname -0.0127 15 C11 -0.1737 0.8126 -4.1763 C.2 1 noname -0.0283 16 C12 -2.3969 0.0065 -3.6859 C.2 1 noname -0.0197 17 C13 -3.7775 -0.0808 1.1063 C.2 1 noname -0.0621 18 C14 -4.3017 -0.7976 -1.6316 C.2 1 noname 0.0330 19 C15 -1.3505 0.1425 -4.5937 C.2 1 noname 0.0031 20 C16 -5.1173 -1.2978 -0.6075 C.2 1 noname 0.0196 21 C17 -4.8561 -0.9368 0.7476 C.2 1 noname -0.0249 22 C18 -5.6998 -3.4666 -0.8798 C.3 1 noname 0.0424 23 H1 -1.8875 2.9727 -0.8079 H 1 noname 0.0521 24 H2 -2.1020 1.9603 1.2712 H 1 noname 0.0335 25 H3 -1.0413 0.6262 0.8964 H 1 noname 0.0335 26 H4 1.5220 1.2003 -0.5460 H 1 noname 0.0434 27 H5 2.1988 2.8053 -0.7460 H 1 noname 0.0434 28 H6 1.2310 3.0579 -2.9574 H 1 noname 0.0329 29 H7 2.0309 1.5509 -2.9628 H 1 noname 0.0329 30 H8 0.9918 4.6584 -0.3941 H 1 noname 0.0394 31 H9 -0.7552 4.6484 -0.0536 H 1 noname 0.0394 32 H10 -0.1687 4.3402 -1.7057 H 1 noname 0.0394 33 H11 0.6243 0.8654 -4.8094 H 1 noname 0.0653 34 H12 -3.2482 -0.4724 -3.9797 H 1 noname 0.0656 35 H13 -3.6032 0.1633 2.0812 H 1 noname 0.0626 36 H14 -5.4613 -1.3036 1.4822 H 1 noname 0.0651 37 H15 -5.3234 -1.7356 -2.9511 H 1 noname 0.2183 38 H16 -0.6296 -0.1668 -6.3400 H 1 noname 0.2181 39 H17 -6.5315 -4.1297 -1.1181 H 1 noname 0.0535 40 H18 -5.3174 -3.7056 0.1126 H 1 noname 0.0535 41 H19 -4.9072 -3.5988 -1.6162 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 37 1 3 2 19 1 4 2 38 1 5 3 20 1 6 3 22 1 7 4 5 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 7 1 12 5 23 1 13 6 8 2 14 6 11 1 15 7 12 1 16 7 24 1 17 7 25 1 18 8 10 1 19 8 15 1 20 9 10 1 21 9 26 1 22 9 27 1 23 10 28 1 24 10 29 1 25 11 13 1 26 11 16 2 27 12 13 2 28 12 17 1 29 13 18 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 19 2 34 15 33 1 35 16 19 1 36 16 34 1 37 17 21 2 38 17 35 1 39 18 20 2 40 20 21 1 41 21 36 1 42 22 39 1 43 22 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1