@MOLECULE HT2LIG000049 62 67 1 SMALL USER_CHARGES @ATOM 1 C1 -1.5148 -6.7655 -2.2308 C.3 1 UNK 0.0000 2 O2 -0.8995 -6.2015 -3.3783 O.3 1 UNK 0.0000 3 C3 -0.5733 -4.8623 -3.3336 C.ar 1 UNK 0.0000 4 C4 -0.6048 -4.0621 -2.1639 C.ar 1 UNK 0.0000 5 C5 -0.2823 -2.6857 -2.2189 C.ar 1 UNK 0.0000 6 C6 0.0659 -2.1064 -3.4615 C.ar 1 UNK 0.0000 7 C7 0.1312 -2.9048 -4.6144 C.ar 1 UNK 0.0000 8 O8 0.4929 -2.3948 -5.8212 O.3 1 UNK 0.0000 9 C9 -0.1850 -4.2690 -4.5497 C.ar 1 UNK 0.0000 10 O10 -0.1253 -5.0229 -5.6850 O.3 1 UNK 0.0000 11 C11 -0.3367 -1.8470 -0.9377 C.3 1 UNK 0.0000 12 C12 1.0197 -1.6126 -0.2509 C.3 1 UNK 0.0000 13 C13 1.8626 -0.5880 -0.9713 C.3 1 UNK 0.0000 14 C14 3.2571 -0.8353 -0.3837 C.3 1 UNK 0.0000 15 O15 3.2437 -2.2443 -0.1608 O.3 1 UNK 0.0000 16 C16 2.0049 -2.7510 -0.0709 C.2 1 UNK 0.0000 17 O17 1.6921 -3.9168 0.1573 O.2 1 UNK 0.0000 18 C18 1.2119 0.8039 -0.8938 C.3 1 UNK 0.0000 19 N19 1.4830 1.4384 0.3922 N.pl3 1 UNK 0.0000 20 C20 1.8991 2.7731 0.5339 C.ar 1 UNK 0.0000 21 C21 2.1273 3.2404 1.8433 C.ar 1 UNK 0.0000 22 C22 2.5496 4.5646 2.0743 C.ar 1 UNK 0.0000 23 C23 2.7418 5.4573 0.9977 C.ar 1 UNK 0.0000 24 C24 2.5157 4.9903 -0.3183 C.ar 1 UNK 0.0000 25 C25 2.1033 3.6623 -0.5485 C.ar 1 UNK 0.0000 26 C26 3.1853 6.8540 1.2790 C.2 1 UNK 0.0000 27 O27 3.4906 7.2552 2.4004 O.2 1 UNK 0.0000 28 C28 3.2432 7.8300 0.1089 C.3 1 UNK 0.0000 29 C29 -0.2988 0.7377 -1.1612 C.ar 1 UNK 0.0000 30 C30 -0.9911 1.9533 -1.3843 C.ar 1 UNK 0.0000 31 C31 -2.3722 1.9067 -1.6233 C.ar 1 UNK 0.0000 32 O32 -3.2282 2.9323 -1.8623 O.3 1 UNK 0.0000 33 C33 -4.4911 2.3435 -2.0405 C.3 1 UNK 0.0000 34 O34 -4.3756 0.9522 -1.8908 O.3 1 UNK 0.0000 35 C35 -3.0636 0.7160 -1.6398 C.ar 1 UNK 0.0000 36 C36 -2.4204 -0.5086 -1.4184 C.ar 1 UNK 0.0000 37 C37 -1.0251 -0.5018 -1.1754 C.ar 1 UNK 0.0000 38 H38 -0.9614 -2.3847 -0.2225 H 1 UNK 0.0000 39 H39 0.8173 -1.2367 0.7521 H 1 UNK 0.0000 40 H40 1.9223 -0.8623 -2.0232 H 1 UNK 0.0000 41 H41 1.6575 1.3758 -1.7046 H 1 UNK 0.0000 42 H42 -1.8095 -7.7906 -2.4548 H 1 UNK 0.0000 43 H43 -0.8305 -6.7923 -1.3818 H 1 UNK 0.0000 44 H44 -2.4160 -6.2158 -1.9528 H 1 UNK 0.0000 45 H45 -0.8662 -4.4895 -1.2076 H 1 UNK 0.0000 46 H46 0.2846 -1.0525 -3.5430 H 1 UNK 0.0000 47 H47 0.4438 -3.1266 -6.4270 H 1 UNK 0.0000 48 H48 -0.3536 -5.9131 -5.4511 H 1 UNK 0.0000 49 H49 3.4016 -0.3216 0.5673 H 1 UNK 0.0000 50 H50 4.0538 -0.5388 -1.0654 H 1 UNK 0.0000 51 H51 1.0440 1.0183 1.1985 H 1 UNK 0.0000 52 H52 1.9899 2.5837 2.6906 H 1 UNK 0.0000 53 H53 2.7231 4.8940 3.0896 H 1 UNK 0.0000 54 H54 2.6547 5.6371 -1.1717 H 1 UNK 0.0000 55 H55 1.9403 3.3689 -1.5733 H 1 UNK 0.0000 56 H56 4.0023 7.5215 -0.6087 H 1 UNK 0.0000 57 H57 3.4938 8.8290 0.4655 H 1 UNK 0.0000 58 H58 2.2764 7.8784 -0.3905 H 1 UNK 0.0000 59 H59 -0.4769 2.9019 -1.3674 H 1 UNK 0.0000 60 H60 -4.8630 2.5720 -3.0401 H 1 UNK 0.0000 61 H61 -5.1864 2.7349 -1.2968 H 1 UNK 0.0000 62 H62 -2.9817 -1.4315 -1.4410 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 9 ar 16 8 47 1 17 9 10 1 18 10 48 1 19 11 38 1 20 11 37 1 21 11 12 1 22 12 39 1 23 12 16 1 24 12 13 1 25 13 40 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 16 17 2 33 18 41 1 34 18 19 1 35 18 29 1 36 19 20 1 37 19 51 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 52 1 42 22 23 ar 43 22 53 1 44 23 24 ar 45 23 26 1 46 24 25 ar 47 24 54 1 48 25 55 1 49 26 27 2 50 26 28 1 51 28 56 1 52 28 57 1 53 28 58 1 54 29 37 ar 55 29 30 ar 56 30 31 ar 57 30 59 1 58 31 35 ar 59 31 32 1 60 32 33 1 61 33 34 1 62 33 60 1 63 33 61 1 64 34 35 1 65 35 36 ar 66 36 37 ar 67 36 62 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT