@MOLECULE 112500491 30 31 1 SMALL USER_CHARGES @ATOM 1 N1 -3.7153 -4.0932 -3.1279 N.3 1 noname -0.3276 2 C1 -0.5674 -0.9985 0.7004 C.2 1 noname -0.0614 3 C2 0.8234 -0.6071 0.8962 C.3 1 noname 0.0059 4 C3 0.6734 0.8144 1.4773 C.3 1 noname -0.0451 5 C4 -0.7582 0.9609 2.0344 C.3 1 noname 0.0048 6 C5 -1.4598 -0.1145 1.3438 C.2 1 noname -0.0667 7 C6 -2.4421 -2.3087 -0.1189 C.2 1 noname -0.0652 8 C7 -1.0263 -2.1336 -0.0213 C.2 1 noname -0.0674 9 C8 -2.9743 -3.4226 -0.8983 C.3 1 noname 0.0133 10 C9 -2.8668 -0.3092 1.3045 C.2 1 noname -0.0669 11 C10 -3.1823 -2.9777 -2.3474 C.3 1 noname 0.0052 12 C11 -3.3455 -1.4137 0.5324 C.2 1 noname -0.0717 13 C12 -1.8443 -2.5330 -2.9413 C.3 1 noname -0.0497 14 H1 1.3252 -0.5536 -0.0700 H 1 noname 0.0316 15 H2 1.3194 -1.3308 1.5430 H 1 noname 0.0316 16 H3 0.8327 1.5485 0.6874 H 1 noname 0.0273 17 H4 1.4249 1.0189 2.2399 H 1 noname 0.0273 18 H5 -1.1715 1.9212 1.7262 H 1 noname 0.0316 19 H6 -0.8600 0.8309 3.1119 H 1 noname 0.0316 20 H7 -0.3761 -2.7925 -0.4496 H 1 noname 0.0628 21 H8 -3.9276 -3.7395 -0.4752 H 1 noname 0.0331 22 H9 -2.2703 -4.2543 -0.8711 H 1 noname 0.0331 23 H10 -3.5055 0.3099 1.8037 H 1 noname 0.0625 24 H11 -3.8863 -2.1461 -2.3746 H 1 noname 0.0462 25 H12 -4.3504 -1.5652 0.4450 H 1 noname 0.0625 26 H13 -1.4469 -1.7013 -2.3594 H 1 noname 0.0246 27 H14 -1.9925 -2.2160 -3.9737 H 1 noname 0.0246 28 H15 -1.1403 -3.3646 -2.9141 H 1 noname 0.0246 29 H16 -4.6090 -4.3903 -2.7311 H 1 noname 0.1186 30 H17 -3.8542 -3.7960 -4.0958 H 1 noname 0.1186 @BOND 1 1 11 1 2 1 29 1 3 1 30 1 4 2 3 1 5 2 6 2 6 2 8 1 7 3 4 1 8 3 14 1 9 3 15 1 10 4 5 1 11 4 16 1 12 4 17 1 13 5 6 1 14 5 18 1 15 5 19 1 16 6 10 1 17 7 8 2 18 7 9 1 19 7 12 1 20 8 20 1 21 9 11 1 22 9 21 1 23 9 22 1 24 10 12 2 25 10 23 1 26 11 13 1 27 11 24 1 28 12 25 1 29 13 26 1 30 13 27 1 31 13 28 1 @SUBSTRUCTURE 1 noname 1