@MOLECULE 72941831 31 30 1 SMALL USER_CHARGES @ATOM 1 S1 0.9684 -1.6820 0.0118 S.3 1 noname -0.1575 2 O1 4.6552 0.1490 1.2020 O.3 1 noname -0.2138 3 O2 2.8931 -0.7357 2.1916 O.2 1 noname -0.2494 4 N1 -2.8763 -2.4832 0.3231 N.2 1 noname -0.2700 5 N2 4.8906 -2.6253 0.1531 N.3 1 noname -0.3187 6 N3 -4.7574 -3.1614 1.2281 N.3 1 noname -0.1444 7 C1 -1.7003 -1.7912 0.0553 C.3 1 noname 0.0577 8 C2 -0.4872 -2.7601 0.1420 C.3 1 noname 0.0157 9 C3 2.4228 -2.7469 0.1629 C.3 1 noname 0.0182 10 C4 3.6727 -1.8215 0.1473 C.3 1 noname 0.1004 11 C5 -1.8246 -1.0118 -1.2863 C.3 1 noname -0.0418 12 C6 3.7256 -0.8182 1.2379 C.2 1 noname 0.1441 13 C7 -3.7310 -2.3476 1.2696 C.2 1 noname -0.0803 14 C8 -3.6454 -1.3894 2.3461 C.3 1 noname -0.0124 15 H1 -1.5216 -1.0314 0.7865 H 1 noname 0.0557 16 H2 -0.4639 -3.5166 -0.6445 H 1 noname 0.0402 17 H3 -0.4828 -3.2547 1.1213 H 1 noname 0.0402 18 H4 2.3998 -3.4432 -0.6840 H 1 noname 0.0401 19 H5 2.3701 -3.3062 1.0987 H 1 noname 0.0401 20 H6 3.6672 -1.2706 -0.8038 H 1 noname 0.0580 21 H7 -0.9942 -0.3098 -1.4007 H 1 noname 0.0252 22 H8 -2.7246 -0.3960 -1.2552 H 1 noname 0.0252 23 H9 -1.8500 -1.6709 -2.1547 H 1 noname 0.0252 24 H10 4.8152 -3.2963 -0.6140 H 1 noname 0.1192 25 H11 4.8484 -3.1724 1.0093 H 1 noname 0.1192 26 H12 -4.5304 -0.7609 2.3257 H 1 noname 0.0306 27 H13 -3.6452 -1.9247 3.2900 H 1 noname 0.0306 28 H14 -2.7758 -0.7353 2.3395 H 1 noname 0.0306 29 H15 -5.3428 -2.9822 1.9805 H 1 noname 0.1254 30 H16 -5.2443 -3.0258 0.4002 H 1 noname 0.1254 31 H17 4.6010 0.8437 1.8982 H 1 noname 0.2213 @BOND 1 1 8 1 2 1 9 1 3 2 12 1 4 2 31 1 5 3 12 2 6 7 4 1 7 4 13 2 8 10 5 1 9 5 24 1 10 5 25 1 11 6 13 1 12 6 29 1 13 6 30 1 14 7 8 1 15 7 11 1 16 7 15 1 17 8 16 1 18 8 17 1 19 9 10 1 20 9 18 1 21 9 19 1 22 10 12 1 23 10 20 1 24 11 21 1 25 11 22 1 26 11 23 1 27 13 14 1 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 noname 1