@MOLECULE DB01445 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0304 -3.3026 0.3904 O.3 1 noname -0.2852 2 C1 -0.2423 -2.2179 0.2328 C.2 1 noname 0.0075 3 C2 -0.8421 -0.9209 0.1019 C.2 1 noname -0.0071 4 C3 1.1850 -2.3788 0.1983 C.2 1 noname -0.0174 5 C4 0.0356 0.1893 -0.0355 C.2 1 noname -0.0262 6 C5 2.0535 -1.2440 0.0559 C.2 1 noname -0.0332 7 C6 1.4372 0.0358 -0.0398 C.2 1 noname -0.0970 8 C7 -0.2432 1.5315 -0.2399 C.2 1 noname -0.0462 9 N1 1.9860 1.2461 -0.2168 N.3 1 noname -0.0877 10 C8 1.0000 2.1568 -0.3499 C.2 1 noname -0.1275 11 C9 -1.5590 2.1588 -0.3226 C.3 1 noname 0.0213 12 C10 -2.0033 2.5982 1.0740 C.3 1 noname 0.0017 13 N2 -3.3209 3.2263 0.9911 N.3 1 noname -0.3090 14 C11 -3.7454 3.6462 2.3256 C.3 1 noname -0.0136 15 C12 -4.2845 2.2680 0.4522 C.3 1 noname -0.0136 16 H1 -1.1551 -3.4741 1.3267 H 1 noname 0.2181 17 H2 -1.9235 -0.7841 0.1068 H 1 noname 0.0657 18 H3 1.6153 -3.3768 0.2816 H 1 noname 0.0650 19 H4 3.1378 -1.3498 0.0216 H 1 noname 0.0643 20 H5 2.9769 1.4394 -0.2452 H 1 noname 0.1522 21 H6 1.1778 3.2190 -0.5181 H 1 noname 0.0792 22 H7 -1.4251 3.0582 -0.9237 H 1 noname 0.0329 23 H8 -2.2430 1.3779 -0.6552 H 1 noname 0.0329 24 H9 -2.1368 1.6985 1.6747 H 1 noname 0.0433 25 H10 -1.3189 3.3788 1.4062 H 1 noname 0.0433 26 H11 -3.9403 2.7661 2.9385 H 1 noname 0.0394 27 H12 -2.9580 4.2427 2.7864 H 1 noname 0.0394 28 H13 -4.6542 4.2427 2.2469 H 1 noname 0.0394 29 H14 -4.7926 1.7627 1.2735 H 1 noname 0.0394 30 H15 -5.0173 2.7945 -0.1594 H 1 noname 0.0394 31 H16 -3.7622 1.5323 -0.1594 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 10 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @SUBSTRUCTURE 1 noname 1