@MOLECULE HT2LIG000046 58 63 1 SMALL USER_CHARGES @ATOM 1 C1 -1.0257 5.9950 -2.0222 C.3 1 UNK 0.0000 2 O2 -1.8438 5.7411 -0.8878 O.3 1 UNK 0.0000 3 C3 -1.7341 4.5063 -0.2813 C.ar 1 UNK 0.0000 4 C4 -0.9662 3.4256 -0.7833 C.ar 1 UNK 0.0000 5 C5 -0.8854 2.2002 -0.0798 C.ar 1 UNK 0.0000 6 C6 -1.6040 2.0516 1.1311 C.ar 1 UNK 0.0000 7 C7 -2.3757 3.1158 1.6233 C.ar 1 UNK 0.0000 8 O8 -3.0764 3.0191 2.7836 O.3 1 UNK 0.0000 9 C9 -2.4393 4.3283 0.9231 C.ar 1 UNK 0.0000 10 O10 -3.1912 5.3480 1.4258 O.3 1 UNK 0.0000 11 C11 -0.0290 1.0580 -0.6438 C.3 1 UNK 0.0000 12 C12 1.4463 1.0883 -0.2013 C.3 1 UNK 0.0000 13 C13 1.6038 0.6885 1.2453 C.3 1 UNK 0.0000 14 C14 3.0027 1.2177 1.5842 C.3 1 UNK 0.0000 15 O15 3.0877 2.3930 0.7838 O.3 1 UNK 0.0000 16 C16 2.2474 2.3764 -0.2596 C.2 1 UNK 0.0000 17 O17 2.1473 3.2246 -1.1429 O.2 1 UNK 0.0000 18 C18 1.2556 -0.8003 1.4283 C.3 1 UNK 0.0000 19 N19 2.4168 -1.6658 1.1744 N.pl3 1 UNK 0.0000 20 C20 2.3512 -2.7649 0.3061 C.ar 1 UNK 0.0000 21 C21 2.6759 -4.0401 0.8136 C.ar 1 UNK 0.0000 22 C22 2.5880 -5.1793 -0.0101 C.ar 1 UNK 0.0000 23 C23 2.1850 -5.0511 -1.3546 C.ar 1 UNK 0.0000 24 C24 1.8871 -3.7755 -1.8748 C.ar 1 UNK 0.0000 25 C25 1.9780 -2.6367 -1.0506 C.ar 1 UNK 0.0000 26 C26 2.0727 -6.2305 -2.1983 C.1 1 UNK 0.0000 27 N27 1.9828 -7.1689 -2.8686 N.1 1 UNK 0.0000 28 C28 -0.0484 -1.1655 0.6955 C.ar 1 UNK 0.0000 29 C29 -0.6787 -2.3927 1.0212 C.ar 1 UNK 0.0000 30 C30 -1.8364 -2.7584 0.3206 C.ar 1 UNK 0.0000 31 O31 -2.5840 -3.8838 0.4459 O.3 1 UNK 0.0000 32 C32 -3.6273 -3.7554 -0.4857 C.3 1 UNK 0.0000 33 O33 -3.4835 -2.5386 -1.1724 O.3 1 UNK 0.0000 34 C34 -2.3764 -1.9499 -0.6541 C.ar 1 UNK 0.0000 35 C35 -1.8004 -0.7167 -0.9897 C.ar 1 UNK 0.0000 36 C36 -0.6268 -0.3133 -0.3067 C.ar 1 UNK 0.0000 37 H37 -0.0421 1.1505 -1.7313 H 1 UNK 0.0000 38 H38 2.0004 0.3751 -0.8098 H 1 UNK 0.0000 39 H39 0.8947 1.2663 1.8395 H 1 UNK 0.0000 40 H40 1.0383 -0.9362 2.4892 H 1 UNK 0.0000 41 H41 -1.1650 7.0265 -2.3470 H 1 UNK 0.0000 42 H42 0.0325 5.8639 -1.7883 H 1 UNK 0.0000 43 H43 -1.2936 5.3475 -2.8584 H 1 UNK 0.0000 44 H44 -0.4147 3.5234 -1.7062 H 1 UNK 0.0000 45 H45 -1.5756 1.1272 1.6893 H 1 UNK 0.0000 46 H46 -3.5115 3.8594 2.8813 H 1 UNK 0.0000 47 H47 -3.1094 6.0825 0.8314 H 1 UNK 0.0000 48 H48 3.1176 1.4405 2.6449 H 1 UNK 0.0000 49 H49 3.7897 0.5265 1.2812 H 1 UNK 0.0000 50 H50 2.9287 -1.8725 2.0203 H 1 UNK 0.0000 51 H51 2.9727 -4.1624 1.8449 H 1 UNK 0.0000 52 H52 2.8215 -6.1536 0.3961 H 1 UNK 0.0000 53 H53 1.5783 -3.6668 -2.9050 H 1 UNK 0.0000 54 H54 1.7336 -1.6718 -1.4654 H 1 UNK 0.0000 55 H55 -0.2644 -3.0506 1.7702 H 1 UNK 0.0000 56 H56 -3.5889 -4.5830 -1.1952 H 1 UNK 0.0000 57 H57 -4.5859 -3.7699 0.0346 H 1 UNK 0.0000 58 H58 -2.2555 -0.0897 -1.7424 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 44 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 45 1 14 7 8 1 15 7 9 ar 16 8 46 1 17 9 10 1 18 10 47 1 19 11 37 1 20 11 36 1 21 11 12 1 22 12 38 1 23 12 16 1 24 12 13 1 25 13 39 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 48 1 30 14 49 1 31 15 16 1 32 16 17 2 33 18 40 1 34 18 19 1 35 18 28 1 36 19 20 1 37 19 50 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 51 1 42 22 23 ar 43 22 52 1 44 23 24 ar 45 23 26 1 46 24 25 ar 47 24 53 1 48 25 54 1 49 26 27 3 50 28 36 ar 51 28 29 ar 52 29 30 ar 53 29 55 1 54 30 34 ar 55 30 31 1 56 31 32 1 57 32 33 1 58 32 56 1 59 32 57 1 60 33 34 1 61 34 35 ar 62 35 36 ar 63 35 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT