@MOLECULE 85470750 30 31 1 SMALL USER_CHARGES @ATOM 1 N1 3.9831 -2.4448 0.6165 N.3 1 noname -0.3090 2 N2 0.1696 1.6342 -0.9260 N.3 1 noname -0.0868 3 C1 1.8259 -1.3035 0.5017 C.3 1 noname 0.0231 4 C2 1.1816 -0.0294 0.1965 C.2 1 noname -0.0355 5 C3 3.3379 -1.1690 0.3108 C.3 1 noname 0.0017 6 C4 0.9170 1.0093 1.0752 C.2 1 noname -0.0328 7 C5 0.2967 2.0433 0.3443 C.2 1 noname -0.0899 8 C6 0.7018 0.4001 -1.0421 C.2 1 noname -0.1260 9 C7 1.2238 1.1446 2.4569 C.2 1 noname -0.0400 10 C8 -0.0242 3.2963 0.9392 C.2 1 noname -0.0441 11 C9 5.4280 -2.3163 0.4340 C.3 1 noname -0.0136 12 C10 3.6979 -2.8156 2.0016 C.3 1 noname -0.0136 13 C11 0.8795 2.3877 3.0858 C.2 1 noname -0.0541 14 C12 0.2748 3.4530 2.3351 C.2 1 noname -0.0512 15 H1 1.4423 -2.0740 -0.1670 H 1 noname 0.0329 16 H2 1.6132 -1.5800 1.5344 H 1 noname 0.0329 17 H3 3.5506 -0.8925 -0.7219 H 1 noname 0.0433 18 H4 3.7215 -0.3984 0.9796 H 1 noname 0.0433 19 H5 0.7469 -0.1392 -1.9066 H 1 noname 0.0792 20 H6 -0.2384 2.1425 -1.6444 H 1 noname 0.1522 21 H7 1.6698 0.3902 2.9789 H 1 noname 0.0629 22 H8 -0.4479 4.0497 0.3977 H 1 noname 0.0642 23 H9 5.9090 -3.2675 0.6619 H 1 noname 0.0394 24 H10 5.6406 -2.0398 -0.5987 H 1 noname 0.0394 25 H11 4.1789 -3.7669 2.2295 H 1 noname 0.0394 26 H12 2.6207 -2.9115 2.1376 H 1 noname 0.0394 27 H13 4.0814 -2.0451 2.6704 H 1 noname 0.0394 28 H14 5.8115 -1.5458 1.1028 H 1 noname 0.0394 29 H15 1.0667 2.5168 4.0802 H 1 noname 0.0622 30 H16 0.0546 4.3335 2.8004 H 1 noname 0.0623 @BOND 1 1 5 1 2 1 11 1 3 1 12 1 4 2 7 1 5 2 8 1 6 2 20 1 7 3 4 1 8 3 5 1 9 3 15 1 10 3 16 1 11 4 6 1 12 4 8 2 13 5 17 1 14 5 18 1 15 6 7 1 16 6 9 2 17 7 10 2 18 8 19 1 19 9 13 1 20 9 21 1 21 10 14 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 28 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 14 2 30 13 29 1 31 14 30 1 @SUBSTRUCTURE 1 noname 1