@MOLECULE 71586822 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.2808 -0.7354 -2.6546 O.3 1 noname -0.2137 2 O2 3.2598 -4.5511 -2.3261 O.2 1 noname -0.2957 3 O3 3.2822 0.6635 -1.3479 O.2 1 noname -0.2493 4 N1 3.4089 -2.7554 -1.0947 N.3 1 noname -0.0707 5 N2 1.7263 -0.1254 1.9561 N.3 1 noname -0.0483 6 N3 2.4926 1.9141 2.2378 N.2 1 noname -0.2418 7 N4 -1.2365 -3.2578 -2.1336 N.3 1 noname -0.3299 8 C1 2.9322 -1.5908 -0.4446 C.3 1 noname 0.1052 9 C2 3.7044 -1.2231 0.8408 C.3 1 noname 0.0124 10 C3 2.9984 -0.1324 1.5391 C.2 1 noname -0.0674 11 C4 2.6257 -3.6289 -1.7886 C.2 1 noname 0.0414 12 C5 1.1580 -3.7539 -2.0729 C.3 1 noname 0.0335 13 C6 2.8353 -0.5001 -1.4618 C.2 1 noname 0.1442 14 C7 3.4646 1.1635 1.7059 C.2 1 noname 0.0121 15 C8 0.0580 -2.7670 -1.6638 C.3 1 noname 0.0006 16 C9 1.4336 1.0995 2.4058 C.2 1 noname -0.0518 17 H1 1.9856 -1.8766 -0.0400 H 1 noname 0.0582 18 H2 3.7611 -2.0949 1.4925 H 1 noname 0.0351 19 H3 4.7123 -0.9000 0.5804 H 1 noname 0.0351 20 H4 4.3729 -2.9044 -1.1025 H 1 noname 0.1318 21 H5 0.8316 -4.7714 -1.8576 H 1 noname 0.0374 22 H6 1.1023 -3.8116 -3.1599 H 1 noname 0.0374 23 H7 1.0823 -0.8566 1.8813 H 1 noname 0.1534 24 H8 4.3781 1.5021 1.4038 H 1 noname 0.0856 25 H9 0.0389 -2.6738 -0.5780 H 1 noname 0.0430 26 H10 0.2603 -1.7926 -2.1086 H 1 noname 0.0430 27 H11 0.5398 1.3878 2.7999 H 1 noname 0.1013 28 H12 -1.9696 -2.6000 -1.8610 H 1 noname 0.1184 29 H13 -1.4262 -4.1714 -1.7166 H 1 noname 0.1184 30 H14 2.2520 -0.0243 -3.3561 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 30 1 3 2 11 2 4 3 13 2 5 8 4 1 6 4 11 1 7 4 20 1 8 5 10 1 9 5 16 1 10 5 23 1 11 6 14 1 12 6 16 2 13 7 15 1 14 7 28 1 15 7 29 1 16 8 9 1 17 8 13 1 18 8 17 1 19 9 10 1 20 9 18 1 21 9 19 1 22 10 14 2 23 11 12 1 24 12 15 1 25 12 21 1 26 12 22 1 27 14 24 1 28 15 25 1 29 15 26 1 30 16 27 1 @SUBSTRUCTURE 1 noname 1