@MOLECULE 71308330 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.8040 -1.1075 -2.6411 O.3 1 noname -0.2047 2 O2 -0.7324 1.8480 -2.2505 O.3 1 noname -0.2169 3 O3 1.3250 1.0299 -2.6631 O.2 1 noname -0.2534 4 O4 2.4445 -3.2667 -2.6507 O.2 1 noname -0.2585 5 O5 4.9705 -1.5067 -8.0779 O.3 1 noname -0.2829 6 N1 0.8478 0.6130 0.8578 N.3 1 noname -0.2994 7 C1 -0.3903 0.1421 0.1705 C.3 1 noname 0.0244 8 C2 1.5992 -0.6331 1.1365 C.3 1 noname 0.0122 9 C3 -0.0607 -0.2902 -1.3006 C.3 1 noname 0.0872 10 C4 -0.8409 -1.0120 1.0961 C.3 1 noname -0.0351 11 C5 0.4649 -1.4618 1.7898 C.3 1 noname -0.0359 12 C6 2.2040 -1.1529 -0.2311 C.3 1 noname -0.0095 13 C7 1.1517 -1.2737 -1.3908 C.3 1 noname 0.0828 14 C8 0.4893 1.2584 2.1197 C.3 1 noname -0.0127 15 C9 0.2138 0.8959 -2.1065 C.2 1 noname 0.1385 16 C10 2.4347 -2.1527 -3.2176 C.2 1 noname 0.0851 17 C11 3.0732 -1.9900 -4.4415 C.2 1 noname -0.0163 18 C12 3.7226 -3.0661 -5.0350 C.2 1 noname 0.0049 19 C13 3.0624 -0.7512 -5.0718 C.2 1 noname 0.0049 20 C14 4.3612 -2.9035 -6.2589 C.2 1 noname -0.0138 21 C15 3.7009 -0.5885 -6.2957 C.2 1 noname -0.0138 22 C16 4.3503 -1.6647 -6.8892 C.2 1 noname 0.0226 23 H1 -1.1402 0.9441 0.2044 H 1 noname 0.0476 24 H2 2.4289 -0.5090 1.8324 H 1 noname 0.0468 25 H3 -0.9305 -0.7193 -1.7981 H 1 noname 0.0452 26 H4 -1.5356 -0.6284 1.8433 H 1 noname 0.0283 27 H5 -1.2986 -1.7967 0.4938 H 1 noname 0.0283 28 H6 0.4106 -1.2284 2.8531 H 1 noname 0.0283 29 H7 0.6741 -2.5207 1.6378 H 1 noname 0.0283 30 H8 2.6826 -2.1194 -0.0727 H 1 noname 0.0309 31 H9 2.9608 -0.4256 -0.5250 H 1 noname 0.0309 32 H10 0.7271 -2.2735 -1.3004 H 1 noname 0.0619 33 H11 1.3936 1.6023 2.6217 H 1 noname 0.0394 34 H12 -0.1617 2.1096 1.9203 H 1 noname 0.0394 35 H13 -0.0314 0.5444 2.7579 H 1 noname 0.0394 36 H14 -0.4706 2.7832 -2.3819 H 1 noname 0.2213 37 H15 3.7306 -3.9752 -4.5725 H 1 noname 0.0632 38 H16 2.5859 0.0385 -4.6362 H 1 noname 0.0632 39 H17 4.8377 -3.6932 -6.6945 H 1 noname 0.0650 40 H18 3.6930 0.3205 -6.7582 H 1 noname 0.0650 41 H19 5.3739 -2.3569 -8.3514 H 1 noname 0.2181 @BOND 1 13 1 1 2 1 16 1 3 2 15 1 4 2 36 1 5 3 15 2 6 4 16 2 7 5 22 1 8 5 41 1 9 6 7 1 10 6 8 1 11 6 14 1 12 7 9 1 13 7 10 1 14 7 23 1 15 8 11 1 16 8 12 1 17 8 24 1 18 9 13 1 19 9 15 1 20 9 25 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 28 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 16 17 1 34 17 18 2 35 17 19 1 36 18 20 1 37 18 37 1 38 19 21 2 39 19 38 1 40 20 22 2 41 20 39 1 42 21 22 1 43 21 40 1 @SUBSTRUCTURE 1 noname 1