@MOLECULE 71300358 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.2962 0.2231 -0.7641 O.3 1 noname 0.0000 2 O2 -0.8233 -2.3967 3.5579 O.2 1 noname 0.0000 3 N1 0.0619 1.7092 1.3720 N.3 1 noname 0.0000 4 N2 -1.3287 -3.4524 0.7914 N.2 1 noname 0.0000 5 N3 -1.8945 -4.0859 1.6671 N.2 1 noname 0.0000 6 N4 -3.0676 -5.8744 2.3284 N.3 1 noname 0.0000 7 N5 -2.4334 -5.6523 0.1612 N.3 1 noname 0.0000 8 C1 0.9620 0.7015 -0.5508 C.3 1 noname 0.0000 9 C2 0.9077 1.9984 0.2746 C.3 1 noname 0.0000 10 C3 0.2396 -0.2060 0.3026 C.2 1 noname 0.0000 11 C4 -0.1533 0.4149 1.4368 C.2 1 noname 0.0000 12 C5 -0.0527 -1.5098 0.0658 C.2 1 noname 0.0000 13 C6 -0.6261 -0.2597 2.4976 C.2 1 noname 0.0000 14 C7 -1.1663 2.3823 1.2090 C.3 1 noname 0.0000 15 C8 -0.7632 -2.3442 1.0704 C.2 1 noname 0.0000 16 C9 -0.7448 -1.7194 2.5102 C.2 1 noname 0.0000 17 C10 -2.4600 -5.1941 1.3881 C.2 1 noname 0.0000 18 H1 0.4229 0.8379 -1.4958 H 1 noname 0.0000 19 H2 0.4648 2.7930 -0.3259 H 1 noname 0.0000 20 H3 1.9169 2.1893 0.6394 H 1 noname 0.0000 21 H4 0.2137 -1.9153 -0.7972 H 1 noname 0.0000 22 H5 -0.9046 0.2484 3.3003 H 1 noname 0.0000 23 H6 -1.8176 2.1595 2.0541 H 1 noname 0.0000 24 H7 -1.6424 2.0510 0.2861 H 1 noname 0.0000 25 H8 -0.9883 3.4565 1.1607 H 1 noname 0.0000 26 H9 2.8136 0.9020 -1.2455 H 1 noname 0.0000 27 H10 -1.9135 -3.7588 2.5428 H 1 noname 0.0000 28 H11 -3.4410 -6.6859 1.9504 H 1 noname 0.0000 29 H12 -3.7803 -5.3365 2.7075 H 1 noname 0.0000 30 H13 -2.9060 -6.4986 0.1218 H 1 noname 0.0000 31 H14 -2.8618 -5.0149 -0.4314 H 1 noname 0.0000 @BOND 1 1 8 1 2 1 26 1 3 2 16 2 4 3 9 1 5 3 11 1 6 3 14 1 7 4 5 1 8 4 15 2 9 5 17 2 10 5 27 1 11 6 17 1 12 6 28 1 13 6 29 1 14 7 17 1 15 7 30 1 16 7 31 1 17 8 9 1 18 8 10 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 12 2 24 11 13 2 25 12 15 1 26 12 21 1 27 13 16 1 28 13 22 1 29 14 23 1 30 14 24 1 31 14 25 1 32 15 16 1 @SUBSTRUCTURE 1 noname 1