@MOLECULE 50333981 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 0.2447 1.7588 0.2272 O.2 1 noname -0.2337 2 C1 1.2517 1.3558 0.8484 C.2 1 noname 0.1754 3 N1 2.4118 2.0301 0.9552 N.3 1 noname -0.0478 4 N2 1.3328 0.1850 1.5071 N.3 1 noname -0.0798 5 N3 3.1735 1.3205 1.7299 N.2 1 noname -0.1542 6 C2 2.7733 3.2189 0.3277 C.2 1 noname 0.0502 7 C3 0.3742 -0.8077 1.4126 C.2 1 noname -0.0100 8 C4 2.5653 0.1648 2.1077 C.2 1 noname 0.0653 9 N4 4.0482 3.7181 0.5537 N.2 1 noname -0.2133 10 C5 1.9107 3.9514 -0.5649 C.2 1 noname 0.0155 11 C6 0.2094 -1.4431 0.1434 C.2 1 noname -0.0102 12 C7 -0.3839 -1.2493 2.5504 C.2 1 noname -0.0191 13 C8 3.1887 -0.8471 2.9276 C.2 1 noname -0.0066 14 C9 4.5737 4.8693 0.0033 C.2 1 noname 0.0083 15 C10 2.4123 5.1431 -1.1541 C.2 1 noname -0.0292 16 C11 -0.6500 -2.5601 0.0461 C.2 1 noname -0.0314 17 C12 -1.1994 -2.4112 2.4984 C.2 1 noname -0.0366 18 C13 4.5364 -0.6820 3.3750 C.2 1 noname -0.0013 19 C14 2.4687 -2.0149 3.3375 C.2 1 noname -0.0251 20 C15 3.7307 5.6036 -0.8752 C.2 1 noname -0.0184 21 C16 -1.2912 -3.0758 1.2477 C.2 1 noname -0.0324 22 C17 -0.8338 -3.1656 -1.2245 C.2 1 noname -0.0460 23 C18 5.0627 -1.6708 4.2558 C.2 1 noname 0.0342 24 C19 3.0208 -3.0134 4.1655 C.2 1 noname 0.0030 25 C20 -2.0529 -4.2830 1.1718 C.2 1 noname -0.0471 26 C21 -1.6238 -4.3504 -1.2762 C.2 1 noname -0.0568 27 N5 4.2976 -2.7648 4.5705 N.2 1 noname -0.2532 28 N6 6.1985 -1.4357 4.9576 N.3 1 noname -0.1060 29 C22 -2.2027 -4.9078 -0.0987 C.2 1 noname -0.0569 30 C23 6.0612 -1.3660 6.4000 C.3 1 noname 0.0171 31 C24 7.4300 -1.4534 7.1534 C.3 1 noname -0.0136 32 C25 5.1386 -0.1400 6.7904 C.3 1 noname -0.0136 33 C26 7.6153 -0.4416 8.3188 C.3 1 noname 0.0482 34 C27 5.9665 1.1113 7.1495 C.3 1 noname 0.0482 35 O2 6.9735 0.8678 8.1738 O.3 1 noname -0.3811 36 H1 0.8999 3.6111 -0.7898 H 1 noname 0.0656 37 H2 0.7334 -1.0799 -0.7406 H 1 noname 0.0646 38 H3 -0.3390 -0.6852 3.4820 H 1 noname 0.0639 39 H4 5.5900 5.1788 0.2470 H 1 noname 0.0839 40 H5 1.7755 5.7130 -1.8308 H 1 noname 0.0624 41 H6 -1.7302 -2.7761 3.3778 H 1 noname 0.0629 42 H7 5.1408 0.1672 3.0560 H 1 noname 0.0663 43 H8 1.4413 -2.1517 3.0000 H 1 noname 0.0646 44 H9 4.0960 6.5215 -1.3357 H 1 noname 0.0638 45 H10 -0.3872 -2.7388 -2.1225 H 1 noname 0.0629 46 H11 2.4953 -3.9177 4.4722 H 1 noname 0.0840 47 H12 -2.5087 -4.7170 2.0617 H 1 noname 0.0629 48 H13 -1.7887 -4.8403 -2.2359 H 1 noname 0.0622 49 H14 7.0661 -1.3230 4.4529 H 1 noname 0.1299 50 H15 -2.7735 -5.8335 -0.1716 H 1 noname 0.0622 51 H16 5.5538 -2.2951 6.6597 H 1 noname 0.0470 52 H17 7.4458 -2.4381 7.6206 H 1 noname 0.0306 53 H18 8.1882 -1.1875 6.4168 H 1 noname 0.0306 54 H19 4.5737 0.1246 5.8966 H 1 noname 0.0306 55 H20 4.6139 -0.4205 7.7037 H 1 noname 0.0306 56 H21 7.1225 -0.8801 9.1865 H 1 noname 0.0566 57 H22 8.6795 -0.2088 8.3562 H 1 noname 0.0566 58 H23 6.5343 1.3835 6.2598 H 1 noname 0.0566 59 H24 5.2801 1.8291 7.5987 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 8 2 9 6 9 2 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 13 19 1 20 14 20 2 21 15 20 1 22 16 21 1 23 16 22 2 24 17 21 1 25 18 23 1 26 19 24 2 27 21 25 2 28 22 26 1 29 23 27 2 30 23 28 1 31 24 27 1 32 25 29 1 33 26 29 2 34 28 30 1 35 30 31 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 10 36 1 42 11 37 1 43 12 38 1 44 14 39 1 45 15 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 20 44 1 50 22 45 1 51 24 46 1 52 25 47 1 53 26 48 1 54 28 49 1 55 29 50 1 56 30 51 1 57 31 52 1 58 31 53 1 59 32 54 1 60 32 55 1 61 33 56 1 62 33 57 1 63 34 58 1 64 34 59 1 @SUBSTRUCTURE 1 noname 1