@MOLECULE 101286272 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0326 2.2338 -0.8989 O.3 1 noname -0.2017 2 O2 -3.2733 -0.6058 -1.2418 O.3 1 noname -0.2023 3 O3 -4.4211 3.3594 -2.4482 O.3 1 noname -0.3884 4 O4 -0.7905 4.4497 -0.5093 O.2 1 noname -0.2518 5 O5 -4.9492 0.4314 -2.5601 O.2 1 noname -0.2519 6 N1 0.9647 -0.4291 -0.3251 N.3 1 noname -0.2902 7 C1 -0.4513 -0.1562 -0.1479 C.3 1 noname 0.0604 8 C2 -0.3282 1.3503 0.2161 C.3 1 noname 0.0879 9 C3 0.9207 1.3221 1.1482 C.3 1 noname -0.0113 10 C4 1.7047 0.0282 0.8462 C.3 1 noname 0.0018 11 C5 -0.8930 -0.7500 -1.3878 C.2 1 noname -0.0412 12 C6 1.1276 -1.7472 -0.9422 C.3 1 noname 0.0175 13 C7 -0.0229 -1.6829 -1.7975 C.2 1 noname -0.0530 14 C8 -3.4889 3.0273 -1.4298 C.3 1 noname 0.0857 15 C9 -2.0766 2.9883 -2.0231 C.3 1 noname 0.0715 16 C10 -2.1302 -0.5187 -2.0809 C.3 1 noname 0.0791 17 C11 -3.9281 1.7295 -0.7375 C.3 1 noname 0.0715 18 C12 -0.9278 3.3401 -1.0681 C.2 1 noname 0.1443 19 C13 -3.4563 4.0970 -0.3364 C.3 1 noname -0.0345 20 C14 -4.1294 0.4868 -1.6181 C.2 1 noname 0.1441 21 C15 -2.0144 3.8973 -3.2522 C.3 1 noname -0.0503 22 C16 -5.1978 1.9897 0.0755 C.3 1 noname -0.0503 23 H1 -0.9317 -0.7099 0.6765 H 1 noname 0.0543 24 H2 -1.1809 1.6685 0.8346 H 1 noname 0.0630 25 H3 0.5972 1.3163 2.1890 H 1 noname 0.0307 26 H4 1.5158 2.2127 0.9464 H 1 noname 0.0307 27 H5 1.5657 -0.6799 1.6631 H 1 noname 0.0431 28 H6 2.7766 0.1412 0.6832 H 1 noname 0.0431 29 H7 0.9782 -2.5216 -0.1898 H 1 noname 0.0475 30 H8 2.0858 -1.9532 -1.4193 H 1 noname 0.0475 31 H9 -0.1572 -2.2573 -2.5925 H 1 noname 0.0590 32 H10 -1.9282 1.9703 -2.3834 H 1 noname 0.0436 33 H11 -2.2260 -1.2307 -2.9007 H 1 noname 0.0621 34 H12 -2.1492 0.5000 -2.4682 H 1 noname 0.0621 35 H13 -3.1595 1.4963 -0.0007 H 1 noname 0.0436 36 H14 -2.7331 3.8132 0.4281 H 1 noname 0.0260 37 H15 -4.4449 4.1864 0.1140 H 1 noname 0.0260 38 H16 -3.1678 5.0535 -0.7723 H 1 noname 0.0260 39 H17 -1.0098 3.8695 -3.6743 H 1 noname 0.0239 40 H18 -2.7310 3.5509 -3.9969 H 1 noname 0.0239 41 H19 -2.2582 4.9191 -2.9612 H 1 noname 0.0239 42 H20 -5.5096 1.0682 0.5671 H 1 noname 0.0239 43 H21 -5.9906 2.3333 -0.5888 H 1 noname 0.0239 44 H22 -4.9976 2.7529 0.8276 H 1 noname 0.0239 45 H23 -4.3835 2.6848 -3.1581 H 1 noname 0.2108 @BOND 1 1 8 1 2 1 18 1 3 2 16 1 4 2 20 1 5 3 14 1 6 3 45 1 7 4 18 2 8 5 20 2 9 6 7 1 10 6 10 1 11 6 12 1 12 7 8 1 13 7 11 1 14 7 23 1 15 8 9 1 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 27 1 21 10 28 1 22 11 13 2 23 11 16 1 24 12 13 1 25 12 29 1 26 12 30 1 27 13 31 1 28 14 15 1 29 14 17 1 30 14 19 1 31 15 18 1 32 15 21 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 20 1 37 17 22 1 38 17 35 1 39 19 36 1 40 19 37 1 41 19 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1