@MOLECULE HT2LIG000065 64 69 1 SMALL USER_CHARGES @ATOM 1 C1 -8.8125 -0.4968 -4.5329 C.3 1 UNK 0.0000 2 C2 -8.3258 -1.6533 -3.6554 C.3 1 UNK 0.0000 3 O3 -6.9545 -1.4647 -3.3506 O.3 1 UNK 0.0000 4 C4 -6.3353 -2.3345 -2.5303 C.2 1 UNK 0.0000 5 O5 -6.8953 -3.3067 -2.0214 O.2 1 UNK 0.0000 6 C6 -4.9036 -1.9912 -2.2891 C.ar 1 UNK 0.0000 7 C7 -4.1533 -2.7666 -1.3780 C.ar 1 UNK 0.0000 8 C8 -2.8060 -2.4584 -1.1101 C.ar 1 UNK 0.0000 9 C9 -2.1802 -1.3656 -1.7510 C.ar 1 UNK 0.0000 10 N10 -0.8495 -1.0049 -1.4956 N.pl3 1 UNK 0.0000 11 C11 -0.3418 -1.1397 -0.1364 C.3 1 UNK 0.0000 12 C12 0.6612 -2.3043 -0.0041 C.3 1 UNK 0.0000 13 C13 0.4897 -3.5935 -0.8191 C.3 1 UNK 0.0000 14 O14 1.8082 -4.1341 -0.8015 O.3 1 UNK 0.0000 15 C15 2.7467 -3.2061 -0.5783 C.2 1 UNK 0.0000 16 O16 3.9620 -3.3748 -0.5240 O.2 1 UNK 0.0000 17 C17 2.0527 -1.8679 -0.4015 C.3 1 UNK 0.0000 18 C18 2.6245 -0.8092 0.5593 C.3 1 UNK 0.0000 19 C19 3.0513 -1.3429 1.9330 C.2 1 UNK 0.0000 20 C20 2.1707 -1.4083 2.9587 C.2 1 UNK 0.0000 21 C21 2.5350 -1.9203 4.2900 C.2 1 UNK 0.0000 22 O22 1.7154 -2.0050 5.2062 O.2 1 UNK 0.0000 23 C23 4.0068 -2.3645 4.4907 C.2 1 UNK 0.0000 24 O24 4.3814 -2.7816 5.5888 O.2 1 UNK 0.0000 25 C25 4.9041 -2.2574 3.3139 C.2 1 UNK 0.0000 26 C26 4.4291 -1.7801 2.1359 C.2 1 UNK 0.0000 27 O27 6.2043 -2.6678 3.5266 O.3 1 UNK 0.0000 28 C28 7.1303 -2.5653 2.4526 C.3 1 UNK 0.0000 29 C29 1.6407 0.3569 0.6509 C.ar 1 UNK 0.0000 30 C30 2.1327 1.6184 1.0676 C.ar 1 UNK 0.0000 31 C31 1.2317 2.6886 1.1526 C.ar 1 UNK 0.0000 32 O32 1.4716 3.9719 1.5211 O.3 1 UNK 0.0000 33 C33 0.2347 4.6320 1.4372 C.3 1 UNK 0.0000 34 O34 -0.7440 3.7205 1.0065 O.3 1 UNK 0.0000 35 C35 -0.1014 2.5367 0.8432 C.ar 1 UNK 0.0000 36 C36 -0.6249 1.3032 0.4298 C.ar 1 UNK 0.0000 37 C37 0.2514 0.1947 0.3307 C.ar 1 UNK 0.0000 38 C38 -2.9192 -0.6020 -2.6763 C.ar 1 UNK 0.0000 39 C39 -4.2694 -0.9068 -2.9409 C.ar 1 UNK 0.0000 40 H40 -1.1740 -1.3392 0.5413 H 1 UNK 0.0000 41 H41 0.6773 -2.5968 1.0459 H 1 UNK 0.0000 42 H42 1.9983 -1.4254 -1.3969 H 1 UNK 0.0000 43 H43 3.5233 -0.4129 0.0831 H 1 UNK 0.0000 44 H44 -9.8671 -0.6172 -4.7813 H 1 UNK 0.0000 45 H45 -8.2514 -0.4495 -5.4665 H 1 UNK 0.0000 46 H46 -8.6966 0.4585 -4.0201 H 1 UNK 0.0000 47 H47 -8.9090 -1.6943 -2.7340 H 1 UNK 0.0000 48 H48 -8.4611 -2.6047 -4.1721 H 1 UNK 0.0000 49 H49 -4.6148 -3.6025 -0.8704 H 1 UNK 0.0000 50 H50 -2.2720 -3.0745 -0.4037 H 1 UNK 0.0000 51 H51 -0.5323 -0.1659 -1.9629 H 1 UNK 0.0000 52 H52 0.1965 -3.3910 -1.8498 H 1 UNK 0.0000 53 H53 -0.2332 -4.2768 -0.3741 H 1 UNK 0.0000 54 H54 1.1492 -1.0817 2.8381 H 1 UNK 0.0000 55 H55 5.0823 -1.7126 1.2799 H 1 UNK 0.0000 56 H56 6.8350 -3.1880 1.6065 H 1 UNK 0.0000 57 H57 7.2469 -1.5320 2.1220 H 1 UNK 0.0000 58 H58 8.1078 -2.9122 2.7900 H 1 UNK 0.0000 59 H59 3.1734 1.7645 1.3165 H 1 UNK 0.0000 60 H60 0.3075 5.4560 0.7263 H 1 UNK 0.0000 61 H61 -0.0368 5.0253 2.4178 H 1 UNK 0.0000 62 H62 -1.6741 1.2064 0.1910 H 1 UNK 0.0000 63 H63 -2.4635 0.2360 -3.1835 H 1 UNK 0.0000 64 H64 -4.8111 -0.2941 -3.6468 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 39 ar 12 6 7 ar 13 7 8 ar 14 7 49 1 15 8 9 ar 16 8 50 1 17 9 10 1 18 9 38 ar 19 10 11 1 20 10 51 1 21 11 40 1 22 11 37 1 23 11 12 1 24 12 41 1 25 12 17 1 26 12 13 1 27 13 14 1 28 13 52 1 29 13 53 1 30 14 15 1 31 15 16 2 32 15 17 1 33 17 42 1 34 17 18 1 35 18 43 1 36 18 19 1 37 18 29 1 38 19 26 1 39 19 20 2 40 20 21 1 41 20 54 1 42 21 22 2 43 21 23 1 44 23 24 2 45 23 25 1 46 25 26 2 47 25 27 1 48 26 55 1 49 27 28 1 50 28 56 1 51 28 57 1 52 28 58 1 53 29 37 ar 54 29 30 ar 55 30 31 ar 56 30 59 1 57 31 35 ar 58 31 32 1 59 32 33 1 60 33 34 1 61 33 60 1 62 33 61 1 63 34 35 1 64 35 36 ar 65 36 37 ar 66 36 62 1 67 38 39 ar 68 38 63 1 69 39 64 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT