@MOLECULE HT2LIG000064 62 67 1 SMALL USER_CHARGES @ATOM 1 C1 -1.5314 1.6171 -5.8703 C.3 1 UNK 0.0000 2 O2 -0.1862 2.0248 -6.0657 O.3 1 UNK 0.0000 3 C3 0.6798 1.9662 -4.9928 C.ar 1 UNK 0.0000 4 C4 0.3419 1.4079 -3.7372 C.ar 1 UNK 0.0000 5 C5 1.2649 1.4099 -2.6656 C.ar 1 UNK 0.0000 6 C6 2.5533 1.9483 -2.8679 C.ar 1 UNK 0.0000 7 C7 2.9203 2.4904 -4.1224 C.ar 1 UNK 0.0000 8 O8 4.1583 3.0301 -4.4083 O.3 1 UNK 0.0000 9 C9 5.1449 3.0118 -3.3864 C.3 1 UNK 0.0000 10 C10 1.9753 2.4968 -5.1662 C.ar 1 UNK 0.0000 11 O11 2.3516 3.0397 -6.3579 O.3 1 UNK 0.0000 12 C12 0.8973 0.8313 -1.2941 C.3 1 UNK 0.0000 13 C13 0.1886 1.8114 -0.3459 C.3 1 UNK 0.0000 14 C14 -1.2141 2.1292 -0.8030 C.3 1 UNK 0.0000 15 C15 -1.5443 3.3880 0.0085 C.3 1 UNK 0.0000 16 O16 -0.2758 4.0359 0.0837 O.3 1 UNK 0.0000 17 C17 0.7542 3.1975 -0.1065 C.2 1 UNK 0.0000 18 O18 1.9519 3.4666 -0.0641 O.2 1 UNK 0.0000 19 C19 -2.1156 0.8804 -0.7387 C.3 1 UNK 0.0000 20 N20 -2.7148 0.7231 0.5829 N.pl3 1 UNK 0.0000 21 C21 -4.0925 0.5710 0.8028 C.ar 1 UNK 0.0000 22 C22 -4.5319 0.5282 2.1415 C.ar 1 UNK 0.0000 23 C23 -5.8994 0.3857 2.4478 C.ar 1 UNK 0.0000 24 C24 -6.8611 0.2750 1.4182 C.ar 1 UNK 0.0000 25 C25 -6.4197 0.3066 0.0768 C.ar 1 UNK 0.0000 26 C26 -5.0531 0.4541 -0.2313 C.ar 1 UNK 0.0000 27 N27 -8.2959 0.1256 1.7373 N.pl3 1 UNK 0.0000 28 O28 -8.6285 0.1227 2.9178 O.co2 1 UNK 0.0000 29 O29 -9.0873 0.0124 0.8065 O.co2 1 UNK 0.0000 30 C30 -1.3769 -0.3999 -1.1572 C.ar 1 UNK 0.0000 31 C31 -2.1288 -1.5955 -1.2729 C.ar 1 UNK 0.0000 32 C32 -1.4652 -2.7738 -1.6442 C.ar 1 UNK 0.0000 33 O33 -1.9766 -4.0200 -1.8086 O.3 1 UNK 0.0000 34 C34 -0.8922 -4.8336 -2.1774 C.3 1 UNK 0.0000 35 O35 0.2723 -4.0502 -2.2316 O.3 1 UNK 0.0000 36 C36 -0.1122 -2.7925 -1.8984 C.ar 1 UNK 0.0000 37 C37 0.6701 -1.6344 -1.7966 C.ar 1 UNK 0.0000 38 C38 0.0360 -0.4259 -1.4176 C.ar 1 UNK 0.0000 39 H39 1.8267 0.5307 -0.8069 H 1 UNK 0.0000 40 H40 0.1301 1.3418 0.6362 H 1 UNK 0.0000 41 H41 -1.1723 2.4432 -1.8456 H 1 UNK 0.0000 42 H42 -2.8844 1.0515 -1.4880 H 1 UNK 0.0000 43 H43 -2.0951 1.7897 -6.7872 H 1 UNK 0.0000 44 H44 -1.5968 0.5532 -5.6380 H 1 UNK 0.0000 45 H45 -2.0116 2.1924 -5.0768 H 1 UNK 0.0000 46 H46 -0.6320 0.9739 -3.5795 H 1 UNK 0.0000 47 H47 3.2466 1.9450 -2.0408 H 1 UNK 0.0000 48 H48 5.3725 1.9920 -3.0713 H 1 UNK 0.0000 49 H49 6.0673 3.4513 -3.7675 H 1 UNK 0.0000 50 H50 4.8329 3.5975 -2.5201 H 1 UNK 0.0000 51 H51 3.2448 3.3398 -6.2722 H 1 UNK 0.0000 52 H52 -2.2926 4.0129 -0.4791 H 1 UNK 0.0000 53 H53 -1.8860 3.1504 1.0165 H 1 UNK 0.0000 54 H54 -2.0924 0.4441 1.3288 H 1 UNK 0.0000 55 H55 -3.8225 0.6122 2.9523 H 1 UNK 0.0000 56 H56 -6.2105 0.3601 3.4824 H 1 UNK 0.0000 57 H57 -7.1351 0.2127 -0.7282 H 1 UNK 0.0000 58 H58 -4.7844 0.4531 -1.2751 H 1 UNK 0.0000 59 H59 -3.1893 -1.6116 -1.0717 H 1 UNK 0.0000 60 H60 -1.0816 -5.2754 -3.1565 H 1 UNK 0.0000 61 H61 -0.7637 -5.6287 -1.4417 H 1 UNK 0.0000 62 H62 1.7297 -1.6714 -2.0035 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 46 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 47 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 48 1 18 9 49 1 19 9 50 1 20 10 11 1 21 11 51 1 22 12 39 1 23 12 38 1 24 12 13 1 25 13 40 1 26 13 17 1 27 13 14 1 28 14 41 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 52 1 33 15 53 1 34 16 17 1 35 17 18 2 36 19 42 1 37 19 20 1 38 19 30 1 39 20 21 1 40 20 54 1 41 21 26 ar 42 21 22 ar 43 22 23 ar 44 22 55 1 45 23 24 ar 46 23 56 1 47 24 25 ar 48 24 27 1 49 25 26 ar 50 25 57 1 51 26 58 1 52 27 28 2 53 27 29 1 54 30 38 ar 55 30 31 ar 56 31 32 ar 57 31 59 1 58 32 36 ar 59 32 33 1 60 33 34 1 61 34 35 1 62 34 60 1 63 34 61 1 64 35 36 1 65 36 37 ar 66 37 38 ar 67 37 62 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT