@MOLECULE 119026174 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.2436 1.9179 -1.7592 O.3 1 noname -0.2662 2 O2 2.4739 4.4001 -0.7152 O.3 1 noname -0.2535 3 O3 1.0831 4.9809 1.4825 O.2 1 noname -0.2805 4 O4 -3.7563 4.0824 2.7813 O.3 1 noname -0.2682 5 O5 -5.1720 2.9750 0.6339 O.3 1 noname -0.2673 6 N1 2.1233 0.1187 0.7370 N.3 1 noname -0.2940 7 C1 0.2953 1.5182 1.5430 C.3 1 noname 0.0289 8 C2 1.0572 1.0647 0.2003 C.3 1 noname 0.0808 9 C3 0.4125 0.2800 2.4871 C.3 1 noname -0.0280 10 C4 0.1551 0.2416 -0.8348 C.3 1 noname -0.0234 11 C5 1.5665 -0.5780 1.9287 C.3 1 noname -0.0002 12 C6 1.0670 2.7395 2.2317 C.3 1 noname 0.0249 13 C7 -1.1569 1.8710 1.3217 C.2 1 noname -0.0559 14 C8 1.6452 2.2039 -0.5620 C.2 1 noname 0.0421 15 C9 -1.3550 0.1770 -0.5599 C.3 1 noname 0.0084 16 C10 -1.9029 1.2802 0.2572 C.2 1 noname -0.0523 17 C11 1.3011 3.7734 1.2147 C.2 1 noname 0.1448 18 C12 1.8049 3.4370 -0.0333 C.2 1 noname 0.0710 19 C13 3.5070 0.6227 0.9663 C.3 1 noname -0.0123 20 C14 -1.8582 2.7702 2.1723 C.2 1 noname -0.0169 21 C15 -3.2454 1.6773 0.0290 C.2 1 noname -0.0234 22 C16 -3.1773 3.1829 1.9378 C.2 1 noname 0.0188 23 C17 -3.8837 2.6040 0.8700 C.2 1 noname 0.0241 24 C18 1.6836 2.5103 -2.9524 C.3 1 noname 0.0421 25 C19 3.9043 4.3022 -0.5530 C.3 1 noname 0.0426 26 C20 -3.5824 5.4235 2.3020 C.3 1 noname 0.0424 27 C21 -6.0803 2.1343 1.3590 C.3 1 noname 0.0424 28 H1 -0.5116 -0.3131 2.5049 H 1 noname 0.0289 29 H2 0.6209 0.5745 3.5174 H 1 noname 0.0289 30 H3 0.1739 0.6278 -1.8511 H 1 noname 0.0293 31 H4 0.5422 -0.7693 -0.9750 H 1 noname 0.0293 32 H5 1.1853 -1.5748 1.6642 H 1 noname 0.0431 33 H6 2.2978 -0.7582 2.7327 H 1 noname 0.0431 34 H7 0.5964 3.1305 3.1130 H 1 noname 0.0361 35 H8 2.0248 2.4457 2.6442 H 1 noname 0.0361 36 H9 -1.8738 0.1169 -1.5252 H 1 noname 0.0317 37 H10 -1.5385 -0.7546 -0.0348 H 1 noname 0.0317 38 H11 4.1966 -0.1214 1.3316 H 1 noname 0.0394 39 H12 3.4859 1.4663 1.6452 H 1 noname 0.0394 40 H13 3.8628 1.0506 0.0291 H 1 noname 0.0394 41 H14 -1.4446 3.1780 2.9995 H 1 noname 0.0654 42 H15 -3.7750 1.2735 -0.7374 H 1 noname 0.0654 43 H16 2.2614 2.1938 -3.8207 H 1 noname 0.0535 44 H17 0.6489 2.1874 -3.0671 H 1 noname 0.0535 45 H18 1.7181 3.5966 -2.8693 H 1 noname 0.0535 46 H19 4.3894 5.0969 -1.1198 H 1 noname 0.0535 47 H20 4.1579 4.4018 0.5024 H 1 noname 0.0535 48 H21 4.2461 3.3341 -0.9191 H 1 noname 0.0535 49 H22 -4.0541 6.1209 2.9942 H 1 noname 0.0535 50 H23 -4.0426 5.5204 1.3186 H 1 noname 0.0535 51 H24 -2.5183 5.6481 2.2288 H 1 noname 0.0535 52 H25 -7.1047 2.4470 1.1569 H 1 noname 0.0535 53 H26 -5.9475 1.0993 1.0441 H 1 noname 0.0535 54 H27 -5.8788 2.2179 2.4269 H 1 noname 0.0535 @BOND 1 1 14 1 2 1 24 1 3 2 18 1 4 2 25 1 5 3 17 2 6 4 22 1 7 4 26 1 8 5 23 1 9 5 27 1 10 8 6 1 11 6 11 1 12 6 19 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 9 11 1 20 9 28 1 21 9 29 1 22 10 15 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 17 1 28 12 34 1 29 12 35 1 30 13 16 1 31 13 20 2 32 14 18 2 33 15 16 1 34 15 36 1 35 15 37 1 36 16 21 2 37 17 18 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 22 1 42 20 41 1 43 21 23 1 44 21 42 1 45 22 23 2 46 24 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1