@MOLECULE 57556415 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9314 3.8552 -1.9740 O.3 1 noname -0.3350 2 O2 0.7611 2.5148 -3.3784 O.3 1 noname -0.3388 3 O3 -0.0287 4.4293 -5.0696 O.3 1 noname -0.3842 4 O4 2.0278 6.3668 -5.3577 O.3 1 noname -0.3873 5 O5 4.3771 5.6232 -3.5545 O.3 1 noname -0.3874 6 O6 1.2378 6.8205 -0.9697 O.3 1 noname -0.3934 7 O7 -5.9889 8.7418 -5.1447 O.2 1 noname -0.2988 8 C1 0.7296 3.8425 -2.7915 C.3 1 noname 0.2254 9 C2 0.7069 4.9045 -3.9392 C.3 1 noname 0.1410 10 C3 2.1315 5.3273 -4.3769 C.3 1 noname 0.1141 11 C4 3.0079 5.8061 -3.1762 C.3 1 noname 0.1112 12 C5 2.7323 5.0493 -1.8299 C.3 1 noname 0.1130 13 C6 -0.5252 3.8488 -2.0248 C.2 1 noname -0.0158 14 C7 -1.1634 2.6310 -2.1231 C.2 1 noname -0.0251 15 C8 -0.3408 1.7132 -2.9000 C.3 1 noname 0.0761 16 C9 2.2496 5.8918 -0.6397 C.3 1 noname 0.0723 17 C10 -1.1616 4.9010 -1.3518 C.2 1 noname -0.0342 18 C11 -2.4468 2.4208 -1.5604 C.2 1 noname -0.0434 19 C12 -2.3893 4.7026 -0.6848 C.2 1 noname -0.0475 20 C13 -3.0686 3.4794 -0.8503 C.2 1 noname -0.0551 21 C14 -3.0916 5.8456 -0.0679 C.3 1 noname 0.0399 22 C15 -3.7784 6.6841 -1.0891 C.2 1 noname -0.0348 23 C16 -4.4688 7.8369 -0.6556 C.2 1 noname -0.0476 24 C17 -3.8125 6.3811 -2.4873 C.2 1 noname -0.0476 25 C18 -5.1886 8.6168 -1.5703 C.2 1 noname -0.0199 26 C19 -4.5282 7.1604 -3.3917 C.2 1 noname -0.0199 27 C20 -5.2500 8.3071 -2.9672 C.2 1 noname -0.0243 28 C21 -5.9832 9.0758 -3.9332 C.2 1 noname 0.0912 29 C22 -6.7832 10.2864 -3.6888 C.3 1 noname -0.0010 30 H1 0.2035 5.8102 -3.5992 H 1 noname 0.0690 31 H2 2.6083 4.4719 -4.8672 H 1 noname 0.0658 32 H3 2.8749 6.8861 -3.0556 H 1 noname 0.0657 33 H4 3.7021 4.7205 -1.4422 H 1 noname 0.0657 34 H5 -0.9145 1.3407 -3.7487 H 1 noname 0.0619 35 H6 -0.0497 0.8761 -2.2656 H 1 noname 0.0619 36 H7 1.8933 5.2322 0.1516 H 1 noname 0.0591 37 H8 3.0952 6.4775 -0.2791 H 1 noname 0.0591 38 H9 -0.8278 5.8369 -1.4492 H 1 noname 0.0630 39 H10 -0.9520 4.2388 -4.8019 H 1 noname 0.2108 40 H11 -2.9589 1.5381 -1.7218 H 1 noname 0.0626 41 H12 2.9255 6.6402 -5.6402 H 1 noname 0.2106 42 H13 4.5685 6.1545 -4.3554 H 1 noname 0.2106 43 H14 -4.0511 3.3510 -0.5534 H 1 noname 0.0625 44 H15 -3.8231 5.4773 0.6514 H 1 noname 0.0365 45 H16 -2.4044 6.5205 0.4424 H 1 noname 0.0365 46 H17 0.9792 7.3206 -0.1676 H 1 noname 0.2101 47 H18 -4.4751 8.1275 0.3320 H 1 noname 0.0625 48 H19 -3.3308 5.5752 -2.9031 H 1 noname 0.0625 49 H20 -5.6808 9.4240 -1.1835 H 1 noname 0.0630 50 H21 -4.5131 6.8568 -4.3759 H 1 noname 0.0630 51 H22 -7.5842 10.0569 -2.9861 H 1 noname 0.0313 52 H23 -7.2126 10.6339 -4.6285 H 1 noname 0.0313 53 H24 -6.1453 11.0652 -3.2709 H 1 noname 0.0313 @BOND 1 8 1 1 2 1 12 1 3 2 8 1 4 2 15 1 5 9 3 1 6 3 39 1 7 10 4 1 8 4 41 1 9 11 5 1 10 5 42 1 11 6 16 1 12 6 46 1 13 7 28 2 14 8 9 1 15 8 13 1 16 9 10 1 17 9 30 1 18 10 11 1 19 10 31 1 20 11 12 1 21 11 32 1 22 12 16 1 23 12 33 1 24 13 14 2 25 13 17 1 26 14 15 1 27 14 18 1 28 15 34 1 29 15 35 1 30 16 36 1 31 16 37 1 32 17 19 2 33 17 38 1 34 18 20 2 35 18 40 1 36 19 20 1 37 19 21 1 38 20 43 1 39 21 22 1 40 21 44 1 41 21 45 1 42 22 23 2 43 22 24 1 44 23 25 1 45 23 47 1 46 24 26 2 47 24 48 1 48 25 27 2 49 25 49 1 50 26 27 1 51 26 50 1 52 27 28 1 53 28 29 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1