@MOLECULE 86278128 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5650 0.2154 4.3768 O.3 1 noname -0.2651 2 O2 -4.8799 0.1735 -2.2102 O.3 1 noname -0.2683 3 O3 -4.0061 1.1841 5.2536 O.3 1 noname -0.2679 4 O4 -3.3702 -1.9711 -3.0386 O.3 1 noname -0.2759 5 N1 0.1665 1.7052 0.7365 N.3 1 noname -0.2909 6 C1 -0.8369 2.3201 -0.2181 C.3 1 noname 0.0422 7 C2 -1.6546 3.4357 0.5601 C.3 1 noname 0.0252 8 C3 -1.5605 1.1952 -0.9447 C.2 1 noname -0.0518 9 C4 -0.3658 1.1385 2.0147 C.3 1 noname 0.0270 10 C5 1.1503 0.7488 0.1493 C.3 1 noname 0.0033 11 C6 -2.3056 2.8329 1.7897 C.2 1 noname -0.0481 12 C7 -1.6318 1.7542 2.5067 C.2 1 noname -0.0101 13 C8 0.6407 -0.1376 -1.0216 C.3 1 noname 0.0155 14 C9 -0.7916 0.0386 -1.3593 C.2 1 noname -0.0495 15 C10 -2.5051 4.3727 -0.3816 C.3 1 noname -0.0566 16 C11 -2.9640 1.2269 -1.2320 C.2 1 noname -0.0145 17 C12 -3.5673 3.3185 2.2995 C.2 1 noname -0.0606 18 C13 -2.1974 1.1957 3.6972 C.2 1 noname 0.0328 19 C14 -1.3849 -1.0401 -2.0809 C.2 1 noname -0.0231 20 C15 -3.5580 0.1454 -1.9374 C.2 1 noname 0.0189 21 C16 -3.4505 1.7094 4.1409 C.2 1 noname 0.0216 22 C17 -4.1406 2.7503 3.4632 C.2 1 noname -0.0220 23 C18 -2.7773 -0.9661 -2.3596 C.2 1 noname 0.0233 24 C19 -0.7061 0.7920 5.3495 C.3 1 noname 0.0424 25 C20 -5.5959 -0.4348 -1.1455 C.3 1 noname 0.0424 26 C21 -4.8384 0.0906 4.8960 C.3 1 noname 0.0424 27 H1 -0.2420 2.8512 -0.9757 H 1 noname 0.0524 28 H2 -0.9090 4.1315 0.9732 H 1 noname 0.0369 29 H3 -0.5033 0.0627 1.9058 H 1 noname 0.0482 30 H4 0.3985 1.1466 2.7919 H 1 noname 0.0482 31 H5 1.5538 0.1130 0.9374 H 1 noname 0.0434 32 H6 1.9637 1.3217 -0.2960 H 1 noname 0.0434 33 H7 0.8341 -1.1860 -0.7945 H 1 noname 0.0329 34 H8 1.2457 0.0138 -1.9156 H 1 noname 0.0329 35 H9 -3.0358 5.1092 0.2219 H 1 noname 0.0237 36 H10 -3.2249 3.7720 -0.9377 H 1 noname 0.0237 37 H11 -1.8425 4.8843 -1.0796 H 1 noname 0.0237 38 H12 -3.5322 2.0193 -0.9327 H 1 noname 0.0654 39 H13 -4.0493 4.0771 1.8171 H 1 noname 0.0626 40 H14 -0.8284 -1.8383 -2.3867 H 1 noname 0.0654 41 H15 -5.0393 3.0847 3.8111 H 1 noname 0.0651 42 H16 -2.7038 -2.6559 -3.2563 H 1 noname 0.2183 43 H17 -0.1955 0.0005 5.8982 H 1 noname 0.0535 44 H18 -1.2941 1.3936 6.0426 H 1 noname 0.0535 45 H19 0.0308 1.4245 4.8543 H 1 noname 0.0535 46 H20 -6.6632 -0.4121 -1.3658 H 1 noname 0.0535 47 H21 -5.4041 0.1096 -0.2209 H 1 noname 0.0535 48 H22 -5.2701 -1.4688 -1.0326 H 1 noname 0.0535 49 H23 -5.2870 -0.3335 5.7944 H 1 noname 0.0535 50 H24 -5.6251 0.4367 4.2257 H 1 noname 0.0535 51 H25 -4.2419 -0.6709 4.3936 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 24 1 3 2 20 1 4 2 25 1 5 3 21 1 6 3 26 1 7 4 23 1 8 4 42 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 11 1 16 7 15 1 17 7 28 1 18 8 14 1 19 8 16 2 20 9 12 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 31 1 25 10 32 1 26 11 12 2 27 11 17 1 28 12 18 1 29 13 14 1 30 13 33 1 31 13 34 1 32 14 19 2 33 15 35 1 34 15 36 1 35 15 37 1 36 16 20 1 37 16 38 1 38 17 22 2 39 17 39 1 40 18 21 2 41 19 23 1 42 19 40 1 43 20 23 2 44 21 22 1 45 22 41 1 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 @SUBSTRUCTURE 1 noname 1