@MOLECULE 101655828 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 0.2504 -0.0880 -0.0747 S.3 1 noname -0.2020 2 O1 4.2224 -2.6173 -0.8595 O.3 1 noname -0.2061 3 O2 5.4111 -4.3197 -1.7319 O.2 1 noname -0.2532 4 N1 0.7915 2.2538 -0.0253 N.2 1 noname -0.2161 5 C1 3.6352 -3.5170 -3.0438 C.3 1 noname 0.0395 6 C2 3.0911 -0.8066 0.2573 C.3 1 noname 0.0077 7 C3 3.1520 -1.6931 -0.9882 C.3 1 noname 0.0613 8 C4 1.9906 0.1437 0.1249 C.2 1 noname 0.0380 9 C5 4.4690 -3.5061 -1.8453 C.2 1 noname 0.1414 10 C6 2.9622 -4.8838 -3.1844 C.3 1 noname -0.0534 11 C7 4.5056 -3.2481 -4.2730 C.3 1 noname -0.0534 12 C8 1.9611 1.5525 0.1136 C.2 1 noname 0.0375 13 C9 3.2145 2.2878 0.2542 C.3 1 noname 0.0394 14 C10 -0.3672 1.5701 -0.1553 C.2 1 noname 0.0667 15 H1 2.8722 -2.7429 -2.9626 H 1 noname 0.0403 16 H2 2.9304 -1.4282 1.1382 H 1 noname 0.0349 17 H3 4.0299 -0.2630 0.3627 H 1 noname 0.0349 18 H4 2.2132 -2.2367 -1.0936 H 1 noname 0.0576 19 H5 3.3128 -1.0715 -1.8691 H 1 noname 0.0576 20 H6 2.3398 -4.8919 -4.0792 H 1 noname 0.0238 21 H7 2.3421 -5.0753 -2.3087 H 1 noname 0.0238 22 H8 3.7253 -5.6579 -3.2656 H 1 noname 0.0238 23 H9 3.8832 -3.2563 -5.1677 H 1 noname 0.0238 24 H10 4.9851 -2.2744 -4.1728 H 1 noname 0.0238 25 H11 5.2687 -4.0222 -4.3542 H 1 noname 0.0238 26 H12 3.1676 2.9196 1.1412 H 1 noname 0.0296 27 H13 3.3718 2.9097 -0.6270 H 1 noname 0.0296 28 H14 4.0400 1.5829 0.3535 H 1 noname 0.0296 29 H15 -1.3220 1.9108 -0.2674 H 1 noname 0.0958 @BOND 1 1 8 1 2 1 14 1 3 2 7 1 4 2 9 1 5 3 9 2 6 4 12 1 7 4 14 2 8 5 9 1 9 5 10 1 10 5 11 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 16 1 15 6 17 1 16 7 18 1 17 7 19 1 18 8 12 2 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 12 13 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1