@MOLECULE 72941690 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.9320 1.8390 -0.3683 O.2 1 noname -0.2883 2 O2 -0.3879 2.6833 -2.3449 O.3 1 noname -0.2138 3 O3 0.0337 3.9968 -4.0437 O.2 1 noname -0.2493 4 O4 -1.0777 6.2146 0.5197 O.3 1 noname -0.2024 5 O5 0.5372 6.0897 2.1051 O.2 1 noname -0.2478 6 N1 2.1608 3.9092 -1.3020 N.3 1 noname -0.0531 7 N2 0.9463 3.3307 1.9273 N.3 1 noname -0.2949 8 C1 3.2185 5.5127 -2.6091 C.3 1 noname -0.0232 9 C2 2.3068 5.3698 -1.3639 C.3 1 noname 0.0209 10 C3 2.8378 4.3571 -3.5589 C.3 1 noname -0.0231 11 C4 1.9678 3.4013 -2.6705 C.3 1 noname 0.1034 12 C5 3.0775 6.9606 -3.1951 C.3 1 noname -0.0488 13 C6 2.9575 6.3490 -0.3065 C.3 1 noname -0.0367 14 C7 3.3854 8.1282 -2.2284 C.3 1 noname -0.0529 15 C8 3.1878 7.8353 -0.7301 C.3 1 noname -0.0518 16 C9 2.1498 3.0783 -0.1813 C.2 1 noname 0.0551 17 C10 0.5180 3.3711 -3.0713 C.2 1 noname 0.1441 18 C11 2.2436 3.4954 1.2466 C.3 1 noname 0.0794 19 C12 3.4599 2.9554 2.0251 C.3 1 noname -0.0412 20 C13 -0.2488 4.0038 1.3142 C.3 1 noname 0.0945 21 C14 -1.5051 3.6387 2.1205 C.3 1 noname -0.0284 22 C15 -0.2297 5.4875 1.3182 C.2 1 noname 0.1489 23 C16 -1.7274 2.1303 2.2864 C.3 1 noname -0.0541 24 C17 -2.9585 1.9208 3.1608 C.3 1 noname -0.0653 25 C18 -1.4213 7.6023 0.6677 C.3 1 noname 0.0536 26 C19 -0.9986 8.4824 -0.5150 C.3 1 noname -0.0409 27 H1 4.2665 5.3182 -2.3302 H 1 noname 0.0319 28 H2 1.3025 5.7572 -1.5863 H 1 noname 0.0475 29 H3 2.3474 4.7589 -4.4584 H 1 noname 0.0291 30 H4 3.7323 3.8205 -3.9063 H 1 noname 0.0291 31 H5 2.3562 2.3693 -2.7740 H 1 noname 0.0580 32 H6 2.0609 7.0985 -3.5861 H 1 noname 0.0270 33 H7 3.8133 7.0878 -3.9889 H 1 noname 0.0270 34 H8 2.3439 6.4414 0.5722 H 1 noname 0.0283 35 H9 3.9374 5.9363 -0.0661 H 1 noname 0.0283 36 H10 2.7927 8.9987 -2.5096 H 1 noname 0.0267 37 H11 4.4501 8.3292 -2.3465 H 1 noname 0.0267 38 H12 2.3777 8.4532 -0.3428 H 1 noname 0.0267 39 H13 4.0584 8.2111 -0.1925 H 1 noname 0.0267 40 H14 2.4187 4.5213 1.3894 H 1 noname 0.0559 41 H15 1.0353 3.6180 2.9041 H 1 noname 0.1237 42 H16 4.3667 3.1223 1.4437 H 1 noname 0.0251 43 H17 3.3331 1.8874 2.2020 H 1 noname 0.0251 44 H18 3.5399 3.4749 2.9800 H 1 noname 0.0251 45 H19 -1.3250 2.7542 -2.6310 H 1 noname 0.2213 46 H20 -0.4037 3.6390 0.2995 H 1 noname 0.0574 47 H21 -2.3812 4.0855 1.6503 H 1 noname 0.0288 48 H22 -1.4201 4.0463 3.1278 H 1 noname 0.0288 49 H23 -1.8948 1.6781 1.3088 H 1 noname 0.0264 50 H24 -0.8553 1.6774 2.7580 H 1 noname 0.0264 51 H25 -3.1341 0.8529 3.2912 H 1 noname 0.0230 52 H26 -3.8258 2.3758 2.6824 H 1 noname 0.0230 53 H27 -2.7959 2.3837 4.1341 H 1 noname 0.0230 54 H28 -2.4960 7.6958 0.8243 H 1 noname 0.0570 55 H29 -0.9046 7.9814 1.5493 H 1 noname 0.0570 56 H30 -1.2945 9.5140 -0.3243 H 1 noname 0.0254 57 H31 -1.4841 8.1272 -1.4240 H 1 noname 0.0254 58 H32 0.0833 8.4315 -0.6373 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1