@MOLECULE HT2LIG000164 73 77 1 SMALL USER_CHARGES @ATOM 1 C1 5.6516 1.2952 -2.5440 C.3 1 UNK 0.0000 2 O2 6.3137 0.4487 -1.6153 O.3 1 UNK 0.0000 3 C3 5.6067 0.0265 -0.5062 C.ar 1 UNK 0.0000 4 C4 4.2156 0.2171 -0.3330 C.ar 1 UNK 0.0000 5 C5 3.5774 -0.2056 0.8509 C.ar 1 UNK 0.0000 6 C6 4.3403 -0.8526 1.8452 C.ar 1 UNK 0.0000 7 C7 5.7172 -1.0955 1.6859 C.ar 1 UNK 0.0000 8 O8 6.3099 -1.7668 2.7387 O.3 1 UNK 0.0000 9 C9 7.6503 -2.2193 2.6352 C.3 1 UNK 0.0000 10 C10 6.3484 -0.6359 0.4940 C.ar 1 UNK 0.0000 11 O11 7.6786 -0.7805 0.2311 O.3 1 UNK 0.0000 12 C12 2.0747 -0.0048 1.0722 C.3 1 UNK 0.0000 13 C13 1.5793 1.4611 1.0735 C.3 1 UNK 0.0000 14 C14 1.0401 1.9247 -0.2628 C.3 1 UNK 0.0000 15 C15 0.9619 3.4432 -0.0817 C.3 1 UNK 0.0000 16 O16 2.0891 3.6966 0.7525 O.3 1 UNK 0.0000 17 C17 2.4853 2.6206 1.4533 C.2 1 UNK 0.0000 18 O18 3.3859 2.5715 2.2854 O.2 1 UNK 0.0000 19 C19 -0.1973 1.1107 -0.6733 C.3 1 UNK 0.0000 20 C20 -1.4463 1.3928 0.2037 C.3 1 UNK 0.0000 21 C21 -2.7147 0.6188 -0.2002 C.3 1 UNK 0.0000 22 N22 -3.9519 1.1007 0.4175 N.3 1 UNK 0.0000 23 C23 -3.9301 0.9360 1.8725 C.3 1 UNK 0.0000 24 C24 -5.1074 0.4204 -0.1736 C.3 1 UNK 0.0000 25 C25 -6.4753 1.0396 0.1751 C.3 1 UNK 0.0000 26 N26 -7.6000 0.4893 -0.5818 N.3 1 UNK 0.0000 27 C27 -7.8737 -0.9031 -0.2359 C.3 1 UNK 0.0000 28 C28 -8.7971 1.3030 -0.4039 C.3 1 UNK 0.0000 29 C29 0.1853 -0.3746 -0.6898 C.ar 1 UNK 0.0000 30 C30 -0.5100 -1.2400 -1.5723 C.ar 1 UNK 0.0000 31 C31 -0.1822 -2.6027 -1.5749 C.ar 1 UNK 0.0000 32 O32 -0.7222 -3.6055 -2.3122 O.3 1 UNK 0.0000 33 C33 -0.0407 -4.7729 -1.9282 C.3 1 UNK 0.0000 34 O34 0.9129 -4.4466 -0.9504 O.3 1 UNK 0.0000 35 C35 0.8012 -3.1087 -0.7563 C.ar 1 UNK 0.0000 36 C36 1.5302 -2.2838 0.1107 C.ar 1 UNK 0.0000 37 C37 1.2355 -0.8964 0.1411 C.ar 1 UNK 0.0000 38 H38 1.8643 -0.3736 2.0773 H 1 UNK 0.0000 39 H39 0.7645 1.5088 1.7931 H 1 UNK 0.0000 40 H40 -0.4451 1.3967 -1.6969 H 1 UNK 0.0000 41 H41 4.8475 0.7689 -3.0596 H 1 UNK 0.0000 42 H42 6.3641 1.6293 -3.2981 H 1 UNK 0.0000 43 H43 5.2483 2.1845 -2.0565 H 1 UNK 0.0000 44 H44 3.6290 0.6837 -1.1041 H 1 UNK 0.0000 45 H45 3.8660 -1.1909 2.7547 H 1 UNK 0.0000 46 H46 7.8911 -2.8198 3.5119 H 1 UNK 0.0000 47 H47 7.7958 -2.8523 1.7591 H 1 UNK 0.0000 48 H48 8.3520 -1.3852 2.6117 H 1 UNK 0.0000 49 H49 7.8406 -0.3714 -0.6085 H 1 UNK 0.0000 50 H50 1.7954 1.7515 -1.0280 H 1 UNK 0.0000 51 H51 1.0274 3.9795 -1.0287 H 1 UNK 0.0000 52 H52 0.0579 3.7564 0.4398 H 1 UNK 0.0000 53 H53 -1.6811 2.4561 0.1616 H 1 UNK 0.0000 54 H54 -1.2252 1.1627 1.2439 H 1 UNK 0.0000 55 H55 -2.8144 0.6970 -1.2841 H 1 UNK 0.0000 56 H56 -2.5843 -0.4434 0.0161 H 1 UNK 0.0000 57 H57 -4.8436 1.3132 2.3307 H 1 UNK 0.0000 58 H58 -3.8193 -0.1123 2.1527 H 1 UNK 0.0000 59 H59 -3.1129 1.4962 2.3262 H 1 UNK 0.0000 60 H60 -5.0890 -0.6347 0.1017 H 1 UNK 0.0000 61 H61 -5.0179 0.4475 -1.2607 H 1 UNK 0.0000 62 H62 -6.4045 2.1099 -0.0264 H 1 UNK 0.0000 63 H63 -6.6763 0.9474 1.2432 H 1 UNK 0.0000 64 H64 -8.7174 -1.2874 -0.8108 H 1 UNK 0.0000 65 H65 -7.0211 -1.5449 -0.4579 H 1 UNK 0.0000 66 H66 -8.1130 -1.0103 0.8231 H 1 UNK 0.0000 67 H67 -9.1155 1.3202 0.6395 H 1 UNK 0.0000 68 H68 -8.6187 2.3318 -0.7202 H 1 UNK 0.0000 69 H69 -9.6231 0.9182 -1.0039 H 1 UNK 0.0000 70 H70 -1.2878 -0.8744 -2.2258 H 1 UNK 0.0000 71 H71 0.4596 -5.2081 -2.7940 H 1 UNK 0.0000 72 H72 -0.7491 -5.4953 -1.5207 H 1 UNK 0.0000 73 H73 2.3074 -2.7081 0.7297 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 10 ar 7 3 4 ar 8 4 5 ar 9 4 44 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 45 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 46 1 18 9 47 1 19 9 48 1 20 10 11 1 21 11 49 1 22 12 38 1 23 12 37 1 24 12 13 1 25 13 39 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 50 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 17 18 2 36 19 40 1 37 19 20 1 38 19 29 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 55 1 44 21 56 1 45 22 23 1 46 22 24 1 47 23 57 1 48 23 58 1 49 23 59 1 50 24 25 1 51 24 60 1 52 24 61 1 53 25 26 1 54 25 62 1 55 25 63 1 56 26 27 1 57 26 28 1 58 27 64 1 59 27 65 1 60 27 66 1 61 28 67 1 62 28 68 1 63 28 69 1 64 29 37 ar 65 29 30 ar 66 30 31 ar 67 30 70 1 68 31 35 ar 69 31 32 1 70 32 33 1 71 33 34 1 72 33 71 1 73 33 72 1 74 34 35 1 75 35 36 ar 76 36 37 ar 77 36 73 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT