@MOLECULE 119058021 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 3.4692 -0.9838 -0.0710 O.3 1 noname -0.3919 2 O2 -1.9692 -1.7037 -3.2419 O.3 1 noname -0.3919 3 O3 -1.4602 2.7907 1.1955 O.3 1 noname -0.3919 4 N1 -0.1300 -0.2575 -0.3937 N.3 1 noname -0.2956 5 C1 1.2866 0.0314 -0.1767 C.3 1 noname 0.0243 6 C2 -0.9008 0.9808 -0.2934 C.3 1 noname 0.0243 7 C3 -0.3109 -0.8378 -1.7234 C.3 1 noname 0.0243 8 C4 2.0933 -1.2644 -0.2817 C.3 1 noname 0.0640 9 C5 -1.7935 -1.1401 -1.9505 C.3 1 noname 0.0640 10 C6 -0.7115 1.5880 1.0981 C.3 1 noname 0.0640 11 C7 -1.1980 0.5972 2.1575 C.3 1 noname -0.0377 12 C8 -2.2800 -2.1310 -0.8911 C.3 1 noname -0.0377 13 C9 1.6068 -2.2553 0.7777 C.3 1 noname -0.0377 14 H1 1.4215 0.4641 0.8146 H 1 noname 0.0457 15 H2 -1.9570 0.7654 -0.4552 H 1 noname 0.0457 16 H3 1.6332 0.7374 -0.9315 H 1 noname 0.0457 17 H4 0.0357 -0.1318 -2.4781 H 1 noname 0.0457 18 H5 0.2637 -1.7609 -1.7982 H 1 noname 0.0457 19 H6 -0.5542 1.6867 -1.0481 H 1 noname 0.0457 20 H7 1.9584 -1.6970 -1.2731 H 1 noname 0.0610 21 H8 -2.3682 -0.2169 -1.8757 H 1 noname 0.0610 22 H9 0.3447 1.8034 1.2599 H 1 noname 0.0610 23 H10 -0.6234 -0.3260 2.0827 H 1 noname 0.0257 24 H11 -2.2542 0.3818 1.9957 H 1 noname 0.0257 25 H12 -1.0632 1.0298 3.1488 H 1 noname 0.0257 26 H13 -2.1451 -1.6983 0.1002 H 1 noname 0.0257 27 H14 -3.3362 -2.3464 -1.0529 H 1 noname 0.0257 28 H15 -1.7053 -3.0541 -0.9659 H 1 noname 0.0257 29 H16 0.5506 -2.4707 0.6159 H 1 noname 0.0257 30 H17 1.7416 -1.8226 1.7690 H 1 noname 0.0257 31 H18 2.1814 -3.1784 0.7029 H 1 noname 0.0257 32 H19 -1.1485 3.4254 0.5170 H 1 noname 0.2104 33 H20 -1.6576 -1.0690 -3.9205 H 1 noname 0.2104 34 H21 3.7809 -0.3491 -0.7495 H 1 noname 0.2104 @BOND 1 1 8 1 2 1 34 1 3 2 9 1 4 2 33 1 5 3 10 1 6 3 32 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 14 1 12 5 16 1 13 6 10 1 14 6 15 1 15 6 19 1 16 7 9 1 17 7 17 1 18 7 18 1 19 8 13 1 20 8 20 1 21 9 12 1 22 9 21 1 23 10 11 1 24 10 22 1 25 11 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 @SUBSTRUCTURE 1 noname 1