@MOLECULE 76961593 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 4.8482 -0.5402 -0.0464 O.3 1 noname -0.3881 2 O2 4.0646 1.4561 -1.8705 O.3 1 noname -0.3799 3 O3 2.9888 -0.5145 -3.7026 O.3 1 noname -0.2099 4 O4 3.5964 -1.8195 -1.9704 O.2 1 noname -0.2443 5 N1 1.2349 -0.6302 0.3690 N.3 1 noname 0.0141 6 N2 -0.8018 -0.0523 -0.3491 N.2 1 noname -0.2195 7 N3 0.9799 0.1708 2.6929 N.2 1 noname -0.2466 8 N4 -1.1659 1.0588 3.1332 N.2 1 noname -0.2594 9 N5 -2.8133 1.3085 1.4531 N.3 1 noname -0.1031 10 C1 2.5519 -1.1339 0.3781 C.3 1 noname 0.0482 11 C2 3.5219 -0.0330 -0.0556 C.3 1 noname 0.1057 12 C3 3.1644 0.4344 -1.4679 C.3 1 noname 0.1666 13 C4 0.5915 -0.0336 1.3938 C.2 1 noname 0.1222 14 C5 -0.6774 0.3255 0.9308 C.2 1 noname 0.0222 15 C6 0.3682 -0.6501 -0.6684 C.2 1 noname -0.0434 16 C7 3.2612 -0.6916 -2.3923 C.2 1 noname 0.1512 17 C8 -1.5925 0.9139 1.8398 C.2 1 noname 0.0722 18 C9 0.0888 0.7051 3.5894 C.2 1 noname 0.0498 19 H1 2.6242 -1.9745 -0.3120 H 1 noname 0.0501 20 H2 2.8066 -1.4668 1.3843 H 1 noname 0.0501 21 H3 3.4496 0.8076 0.6345 H 1 noname 0.0650 22 H4 2.1463 0.8237 -1.4750 H 1 noname 0.0738 23 H5 0.5715 -1.0643 -1.5781 H 1 noname 0.1016 24 H6 5.0772 -0.8396 0.8582 H 1 noname 0.2106 25 H7 3.9996 2.2119 -1.2500 H 1 noname 0.2113 26 H8 0.3465 0.8376 4.5674 H 1 noname 0.1062 27 H9 -3.2874 1.6835 2.2117 H 1 noname 0.1258 28 H10 -3.3054 0.5467 1.1088 H 1 noname 0.1258 29 H11 2.6245 -1.2546 -4.2317 H 1 noname 0.2214 @BOND 1 11 1 1 2 1 24 1 3 12 2 1 4 2 25 1 5 3 16 1 6 3 29 1 7 4 16 2 8 5 10 1 9 5 13 1 10 5 15 1 11 6 14 1 12 6 15 2 13 7 13 2 14 7 18 1 15 8 17 1 16 8 18 2 17 9 17 1 18 9 27 1 19 9 28 1 20 10 11 1 21 10 19 1 22 10 20 1 23 11 12 1 24 11 21 1 25 12 16 1 26 12 22 1 27 13 14 1 28 14 17 2 29 15 23 1 30 18 26 1 @SUBSTRUCTURE 1 noname 1