@MOLECULE 50343752 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 7.9161 1.2724 7.4027 O.2 1 noname -0.2747 2 C1 6.9673 0.9350 6.6622 C.2 1 noname 0.0382 3 N1 5.8551 0.4110 7.1951 N.3 1 noname -0.1343 4 N2 7.0623 1.0974 5.3355 N.3 1 noname -0.0587 5 C2 4.8379 0.0493 6.4013 C.2 1 noname -0.0036 6 C3 7.8435 2.1458 4.8077 C.3 1 noname 0.0011 7 C4 5.1357 -0.3888 5.0713 C.2 1 noname -0.0223 8 C5 3.5078 0.1203 6.9255 C.2 1 noname -0.0223 9 C6 7.7828 2.1076 3.2793 C.3 1 noname -0.0521 10 C7 4.0434 -0.7694 4.2286 C.2 1 noname -0.0121 11 C8 2.4312 -0.2646 6.0665 C.2 1 noname -0.0121 12 C9 2.7000 -0.7069 4.7127 C.2 1 noname -0.0185 13 C10 1.6533 -1.0858 3.8305 C.2 1 noname 0.0741 14 N3 0.3872 -0.9888 4.2638 N.2 1 noname -0.2281 15 N4 1.8317 -1.5326 2.5567 N.2 1 noname -0.2401 16 C11 -0.6905 -1.3680 3.5532 C.2 1 noname 0.0585 17 C12 0.7715 -1.8677 1.7633 C.2 1 noname 0.0451 18 N5 -1.8197 -1.3224 4.2324 N.3 1 noname -0.0890 19 C13 -0.5178 -1.8374 2.2436 C.2 1 noname 0.0165 20 C14 0.7490 -2.1958 0.3455 C.3 1 noname 0.1311 21 C15 -2.6115 -0.1161 4.1899 C.3 1 noname 0.0281 22 C16 -1.9233 -2.4030 5.1775 C.3 1 noname 0.0281 23 C17 -1.4680 -2.2840 1.2395 C.3 1 noname 0.0782 24 O2 -0.6647 -2.3136 0.0325 O.3 1 noname -0.3615 25 C18 1.3769 -1.0325 -0.4507 C.3 1 noname 0.0778 26 C19 1.5007 -3.4997 0.0183 C.3 1 noname -0.0277 27 C20 -3.3563 0.0613 5.5363 C.3 1 noname 0.0599 28 C21 -1.8814 -1.7045 6.5673 C.3 1 noname 0.0599 29 O3 0.6310 0.1541 -0.2225 O.3 1 noname -0.3928 30 O4 -2.6998 -0.4967 6.7081 O.3 1 noname -0.3786 31 H1 5.7835 0.2886 8.1951 H 1 noname 0.1384 32 H2 6.5588 0.4471 4.7492 H 1 noname 0.1323 33 H3 7.3603 3.0631 5.1441 H 1 noname 0.0430 34 H4 8.8664 1.9252 5.1127 H 1 noname 0.0430 35 H5 6.1636 -0.4314 4.7110 H 1 noname 0.0639 36 H6 3.3210 0.4564 7.9454 H 1 noname 0.0639 37 H7 7.7693 1.0711 2.9421 H 1 noname 0.0243 38 H8 6.8785 2.6122 2.9389 H 1 noname 0.0243 39 H9 8.6571 2.6122 2.8682 H 1 noname 0.0243 40 H10 4.2360 -1.1092 3.2110 H 1 noname 0.0630 41 H11 1.4090 -0.2210 6.4425 H 1 noname 0.0630 42 H12 -1.8956 0.6998 4.0915 H 1 noname 0.0459 43 H13 -3.3572 -0.2836 3.4126 H 1 noname 0.0459 44 H14 -2.9070 -2.8502 5.0339 H 1 noname 0.0459 45 H15 -1.0259 -3.0100 5.0575 H 1 noname 0.0459 46 H16 -1.7610 -3.3064 1.4781 H 1 noname 0.0620 47 H17 -2.2288 -1.5122 1.1228 H 1 noname 0.0620 48 H18 2.3667 -0.8340 -0.0396 H 1 noname 0.0598 49 H19 1.2608 -1.2457 -1.5133 H 1 noname 0.0598 50 H20 1.7871 -3.9964 0.9453 H 1 noname 0.0265 51 H21 0.8525 -4.1572 -0.5610 H 1 noname 0.0265 52 H22 2.3945 -3.2682 -0.5610 H 1 noname 0.0265 53 H23 -3.3885 1.1325 5.7355 H 1 noname 0.0580 54 H24 -4.2834 -0.5063 5.4565 H 1 noname 0.0580 55 H25 -2.3171 -2.4052 7.2797 H 1 noname 0.0580 56 H26 -0.8598 -1.3510 6.7060 H 1 noname 0.0580 57 H27 0.5404 0.2984 0.7223 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1