@MOLECULE 112500546 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3180 -0.5750 3.0707 O.3 1 noname 0.0000 2 O2 -2.0362 -2.7904 3.2658 O.3 1 noname 0.0000 3 O3 -2.0695 0.2798 4.4041 O.2 1 noname 0.0000 4 N1 1.2334 2.6583 3.9164 N.3 1 noname 0.0000 5 C1 0.1159 1.8866 3.4040 C.3 1 noname 0.0000 6 C2 0.4885 0.4264 3.7295 C.3 1 noname 0.0000 7 C3 2.4150 1.8867 3.5005 C.3 1 noname 0.0000 8 C4 1.9259 0.4520 3.2071 C.3 1 noname 0.0000 9 C5 -4.0765 -1.4499 3.5476 C.3 1 noname 0.0000 10 C6 -2.6529 -1.5537 2.8753 C.3 1 noname 0.0000 11 C7 -4.1890 -1.5786 5.0773 C.3 1 noname 0.0000 12 C8 -5.0707 -2.5397 3.1206 C.3 1 noname 0.0000 13 C9 -5.6773 -1.8351 5.3398 C.3 1 noname 0.0000 14 C10 -6.2781 -2.3056 4.0129 C.3 1 noname 0.0000 15 C11 1.2563 3.9701 3.2713 C.3 1 noname 0.0000 16 C12 1.1680 2.7005 5.3763 C.3 1 noname 0.0000 17 C13 -1.6874 -0.5304 3.5323 C.2 1 noname 0.0000 18 C14 -2.7965 -1.4352 1.3614 C.2 1 noname 0.0000 19 C15 -3.0053 -2.6529 0.5851 C.2 1 noname 0.0000 20 C16 -2.8231 -0.1668 0.6708 C.2 1 noname 0.0000 21 C17 -3.2326 -2.6064 -0.8137 C.2 1 noname 0.0000 22 C18 -3.0364 -0.1018 -0.7450 C.2 1 noname 0.0000 23 C19 -3.2383 -1.3251 -1.4544 C.2 1 noname 0.0000 24 H1 -0.7914 2.1589 3.9434 H 1 noname 0.0000 25 H2 0.0261 2.0029 2.3240 H 1 noname 0.0000 26 H3 0.5808 0.2521 4.8130 H 1 noname 0.0000 27 H4 2.8316 2.3215 2.5920 H 1 noname 0.0000 28 H5 3.1478 1.9153 4.3070 H 1 noname 0.0000 29 H6 1.9243 0.2817 2.1305 H 1 noname 0.0000 30 H7 2.5560 -0.3121 3.6624 H 1 noname 0.0000 31 H8 -4.5507 -0.5068 3.2760 H 1 noname 0.0000 32 H9 -5.3532 -2.3858 2.0791 H 1 noname 0.0000 33 H10 -4.6429 -3.5208 3.3268 H 1 noname 0.0000 34 H11 -3.8946 -0.6383 5.5436 H 1 noname 0.0000 35 H12 -3.6124 -2.4425 5.4079 H 1 noname 0.0000 36 H13 -6.8934 -1.5111 3.5906 H 1 noname 0.0000 37 H14 -6.9056 -3.1905 4.1202 H 1 noname 0.0000 38 H15 -6.1575 -0.9061 5.6469 H 1 noname 0.0000 39 H16 -5.7660 -2.5878 6.1232 H 1 noname 0.0000 40 H17 2.0955 4.5496 3.6560 H 1 noname 0.0000 41 H18 0.3248 4.4952 3.4827 H 1 noname 0.0000 42 H19 1.3656 3.8435 2.1942 H 1 noname 0.0000 43 H20 2.0072 3.2801 5.7610 H 1 noname 0.0000 44 H21 0.2325 3.1671 5.6847 H 1 noname 0.0000 45 H22 1.2156 1.6859 5.7716 H 1 noname 0.0000 46 H23 -1.1513 -2.8596 2.8506 H 1 noname 0.0000 47 H24 -2.9874 -3.5562 1.0585 H 1 noname 0.0000 48 H25 -2.6881 0.6955 1.1986 H 1 noname 0.0000 49 H26 -3.3876 -3.4610 -1.3485 H 1 noname 0.0000 50 H27 -3.0437 0.7939 -1.2330 H 1 noname 0.0000 51 H28 -3.3935 -1.2846 -2.4617 H 1 noname 0.0000 @BOND 1 6 1 1 2 1 17 1 3 10 2 1 4 2 46 1 5 3 17 2 6 4 5 1 7 4 7 1 8 4 15 1 9 4 16 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 31 1 24 10 17 1 25 10 18 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 32 1 31 12 33 1 32 13 14 1 33 13 38 1 34 13 39 1 35 14 36 1 36 14 37 1 37 15 40 1 38 15 41 1 39 15 42 1 40 16 43 1 41 16 44 1 42 16 45 1 43 18 19 2 44 18 20 1 45 19 21 1 46 19 47 1 47 20 22 2 48 20 48 1 49 21 23 2 50 21 49 1 51 22 23 1 52 22 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1