@MOLECULE HT2LIG000066 69 74 1 SMALL USER_CHARGES @ATOM 1 C1 -8.9088 -4.3534 -3.6809 C.3 1 UNK 0.0000 2 C2 -8.2598 -4.5167 -2.3035 C.3 1 UNK 0.0000 3 O3 -6.9930 -3.8816 -2.3079 O.3 1 UNK 0.0000 4 C4 -6.2378 -3.8997 -1.1924 C.2 1 UNK 0.0000 5 O5 -6.5859 -4.4461 -0.1443 O.2 1 UNK 0.0000 6 C6 -4.9364 -3.1885 -1.3589 C.ar 1 UNK 0.0000 7 C7 -4.0360 -3.1251 -0.2722 C.ar 1 UNK 0.0000 8 C8 -2.8000 -2.4609 -0.3974 C.ar 1 UNK 0.0000 9 C9 -2.4388 -1.8467 -1.6187 C.ar 1 UNK 0.0000 10 N10 -1.2243 -1.1741 -1.8167 N.pl3 1 UNK 0.0000 11 C11 -0.2968 -0.8720 -0.7341 C.3 1 UNK 0.0000 12 C12 0.7625 -1.9770 -0.5438 C.3 1 UNK 0.0000 13 C13 0.3711 -3.4600 -0.5763 C.3 1 UNK 0.0000 14 O14 1.5894 -4.0949 -0.9502 O.3 1 UNK 0.0000 15 C15 2.4315 -3.2720 -1.5871 C.2 1 UNK 0.0000 16 O16 3.5172 -3.5632 -2.0838 O.2 1 UNK 0.0000 17 C17 1.7946 -1.8950 -1.6444 C.3 1 UNK 0.0000 18 C18 2.6554 -0.6233 -1.5322 C.3 1 UNK 0.0000 19 C19 3.6949 -0.6475 -0.4045 C.ar 1 UNK 0.0000 20 C20 4.9735 -1.1886 -0.6489 C.ar 1 UNK 0.0000 21 C21 5.9504 -1.2263 0.3728 C.ar 1 UNK 0.0000 22 O22 7.2081 -1.7773 0.2239 O.3 1 UNK 0.0000 23 C23 7.5045 -2.4390 -0.9981 C.3 1 UNK 0.0000 24 C24 5.6509 -0.6774 1.6359 C.ar 1 UNK 0.0000 25 O25 6.6381 -0.7705 2.5714 O.3 1 UNK 0.0000 26 C26 4.3787 -0.0965 1.8955 C.ar 1 UNK 0.0000 27 O27 3.9780 0.4813 3.0828 O.3 1 UNK 0.0000 28 C28 4.9607 1.0700 3.9215 C.3 1 UNK 0.0000 29 C29 3.4114 -0.1158 0.8736 C.ar 1 UNK 0.0000 30 C30 1.7363 0.5988 -1.4272 C.ar 1 UNK 0.0000 31 C31 2.2845 1.8757 -1.7055 C.ar 1 UNK 0.0000 32 C32 1.4573 2.9999 -1.5709 C.ar 1 UNK 0.0000 33 O33 1.7618 4.3069 -1.7696 O.3 1 UNK 0.0000 34 C34 0.5875 5.0220 -1.4819 C.3 1 UNK 0.0000 35 O35 -0.4274 4.1165 -1.1308 O.3 1 UNK 0.0000 36 C36 0.1400 2.8852 -1.1848 C.ar 1 UNK 0.0000 37 C37 -0.4400 1.6390 -0.9084 C.ar 1 UNK 0.0000 38 C38 0.3638 0.4787 -1.0236 C.ar 1 UNK 0.0000 39 C39 -3.3360 -1.9076 -2.7030 C.ar 1 UNK 0.0000 40 C40 -4.5722 -2.5708 -2.5783 C.ar 1 UNK 0.0000 41 H41 -0.8515 -0.7523 0.1972 H 1 UNK 0.0000 42 H42 1.2601 -1.7980 0.4106 H 1 UNK 0.0000 43 H43 1.2667 -1.8542 -2.5977 H 1 UNK 0.0000 44 H44 3.2036 -0.5226 -2.4705 H 1 UNK 0.0000 45 H45 -9.8874 -4.8323 -3.7074 H 1 UNK 0.0000 46 H46 -9.0453 -3.3001 -3.9271 H 1 UNK 0.0000 47 H47 -8.2943 -4.8045 -4.4605 H 1 UNK 0.0000 48 H48 -8.1431 -5.5747 -2.0641 H 1 UNK 0.0000 49 H49 -8.8936 -4.0734 -1.5341 H 1 UNK 0.0000 50 H50 -4.2924 -3.5905 0.6697 H 1 UNK 0.0000 51 H51 -2.1478 -2.4430 0.4614 H 1 UNK 0.0000 52 H52 -1.1397 -0.5892 -2.6375 H 1 UNK 0.0000 53 H53 0.0056 -3.8158 0.3871 H 1 UNK 0.0000 54 H54 -0.3804 -3.6695 -1.3375 H 1 UNK 0.0000 55 H55 5.1800 -1.5905 -1.6292 H 1 UNK 0.0000 56 H56 8.5043 -2.8695 -0.9420 H 1 UNK 0.0000 57 H57 6.8054 -3.2544 -1.1918 H 1 UNK 0.0000 58 H58 7.4921 -1.7451 -1.8397 H 1 UNK 0.0000 59 H59 7.3634 -1.2256 2.1644 H 1 UNK 0.0000 60 H60 4.4771 1.7796 4.5925 H 1 UNK 0.0000 61 H61 5.7095 1.6206 3.3497 H 1 UNK 0.0000 62 H62 5.4530 0.3208 4.5415 H 1 UNK 0.0000 63 H63 2.4439 0.3161 1.0836 H 1 UNK 0.0000 64 H64 3.3185 1.9908 -1.9961 H 1 UNK 0.0000 65 H65 0.2820 5.5945 -2.3582 H 1 UNK 0.0000 66 H66 0.7708 5.7045 -0.6510 H 1 UNK 0.0000 67 H67 -1.4768 1.5708 -0.6132 H 1 UNK 0.0000 68 H68 -3.0838 -1.4474 -3.6469 H 1 UNK 0.0000 69 H69 -5.2333 -2.5983 -3.4324 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 48 1 7 2 49 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 40 ar 12 6 7 ar 13 7 8 ar 14 7 50 1 15 8 9 ar 16 8 51 1 17 9 10 1 18 9 39 ar 19 10 11 1 20 10 52 1 21 11 41 1 22 11 38 1 23 11 12 1 24 12 42 1 25 12 17 1 26 12 13 1 27 13 14 1 28 13 53 1 29 13 54 1 30 14 15 1 31 15 16 2 32 15 17 1 33 17 43 1 34 17 18 1 35 18 44 1 36 18 19 1 37 18 30 1 38 19 29 ar 39 19 20 ar 40 20 21 ar 41 20 55 1 42 21 22 1 43 21 24 ar 44 22 23 1 45 23 56 1 46 23 57 1 47 23 58 1 48 24 25 1 49 24 26 ar 50 25 59 1 51 26 27 1 52 26 29 ar 53 27 28 1 54 28 60 1 55 28 61 1 56 28 62 1 57 29 63 1 58 30 38 ar 59 30 31 ar 60 31 32 ar 61 31 64 1 62 32 36 ar 63 32 33 1 64 33 34 1 65 34 35 1 66 34 65 1 67 34 66 1 68 35 36 1 69 36 37 ar 70 37 38 ar 71 37 67 1 72 39 40 ar 73 39 68 1 74 40 69 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT