@MOLECULE HT2LIG000153 70 74 1 SMALL USER_CHARGES @ATOM 1 C1 1.2590 3.9069 3.8384 C.3 1 UNK 0.0000 2 O2 2.6207 3.5039 3.8715 O.3 1 UNK 0.0000 3 C3 2.9211 2.2659 3.3451 C.ar 1 UNK 0.0000 4 C4 2.1494 1.6168 2.3536 C.ar 1 UNK 0.0000 5 C5 2.4961 0.3217 1.8996 C.ar 1 UNK 0.0000 6 C6 3.6308 -0.3140 2.4439 C.ar 1 UNK 0.0000 7 C7 4.4106 0.3209 3.4307 C.ar 1 UNK 0.0000 8 O8 5.4964 -0.3003 3.9950 O.3 1 UNK 0.0000 9 C9 5.1937 -1.5235 4.6472 C.3 1 UNK 0.0000 10 C10 4.0631 1.6190 3.8551 C.ar 1 UNK 0.0000 11 O11 4.7915 2.2591 4.8131 O.3 1 UNK 0.0000 12 C12 1.6615 -0.4133 0.8451 C.3 1 UNK 0.0000 13 C13 0.5192 -1.2656 1.4267 C.3 1 UNK 0.0000 14 C14 -0.5973 -0.4061 1.9714 C.3 1 UNK 0.0000 15 C15 -1.3639 -1.3852 2.8665 C.3 1 UNK 0.0000 16 O16 -0.3260 -2.2278 3.3557 O.3 1 UNK 0.0000 17 C17 0.7663 -2.2210 2.5805 C.2 1 UNK 0.0000 18 O18 1.7856 -2.8890 2.7287 O.2 1 UNK 0.0000 19 C19 -1.3133 0.3295 0.8260 C.3 1 UNK 0.0000 20 O20 -2.2316 -0.5619 0.2040 O.3 1 UNK 0.0000 21 C21 -3.5628 -0.3794 0.3482 C.2 1 UNK 0.0000 22 O22 -4.0667 0.6477 0.7982 O.2 1 UNK 0.0000 23 N23 -4.2574 -1.5419 0.0004 N.am 1 UNK 0.0000 24 C24 -3.5945 -2.7376 -0.5279 C.3 1 UNK 0.0000 25 C25 -5.6892 -1.6420 0.2878 C.3 1 UNK 0.0000 26 C26 -6.5317 -1.0694 -0.8633 C.3 1 UNK 0.0000 27 N27 -7.9398 -1.0292 -0.4763 N.3 1 UNK 0.0000 28 C28 -8.2317 0.1836 0.2860 C.3 1 UNK 0.0000 29 C29 -8.7914 -1.0611 -1.6589 C.3 1 UNK 0.0000 30 C30 -0.3210 0.8875 -0.2044 C.ar 1 UNK 0.0000 31 C31 -0.8220 1.7750 -1.1862 C.ar 1 UNK 0.0000 32 C32 0.0718 2.3002 -2.1331 C.ar 1 UNK 0.0000 33 O33 -0.1795 3.1567 -3.1543 O.3 1 UNK 0.0000 34 C34 1.0540 3.3641 -3.7958 C.3 1 UNK 0.0000 35 O35 2.0419 2.6103 -3.1401 O.3 1 UNK 0.0000 36 C36 1.4094 1.9708 -2.1254 C.ar 1 UNK 0.0000 37 C37 1.9459 1.0935 -1.1707 C.ar 1 UNK 0.0000 38 C38 1.0745 0.5438 -0.1987 C.ar 1 UNK 0.0000 39 H39 2.3337 -1.0888 0.3115 H 1 UNK 0.0000 40 H40 0.1221 -1.8796 0.6174 H 1 UNK 0.0000 41 H41 -1.8328 1.1836 1.2614 H 1 UNK 0.0000 42 H42 0.9316 4.1481 2.8273 H 1 UNK 0.0000 43 H43 1.1363 4.8009 4.4474 H 1 UNK 0.0000 44 H44 0.6086 3.1355 4.2540 H 1 UNK 0.0000 45 H45 1.2828 2.1062 1.9383 H 1 UNK 0.0000 46 H46 3.8989 -1.3082 2.1138 H 1 UNK 0.0000 47 H47 4.8601 -2.2935 3.9522 H 1 UNK 0.0000 48 H48 4.4227 -1.3799 5.4060 H 1 UNK 0.0000 49 H49 6.0876 -1.8899 5.1480 H 1 UNK 0.0000 50 H50 4.4276 3.1251 4.9364 H 1 UNK 0.0000 51 H51 -0.1729 0.3514 2.6279 H 1 UNK 0.0000 52 H52 -1.8960 -0.8846 3.6746 H 1 UNK 0.0000 53 H53 -2.0747 -1.9880 2.3011 H 1 UNK 0.0000 54 H54 -4.3144 -3.4724 -0.8889 H 1 UNK 0.0000 55 H55 -2.9935 -3.2110 0.2498 H 1 UNK 0.0000 56 H56 -2.9418 -2.4904 -1.3663 H 1 UNK 0.0000 57 H57 -5.9016 -1.1208 1.2226 H 1 UNK 0.0000 58 H58 -5.9656 -2.6801 0.4771 H 1 UNK 0.0000 59 H59 -6.3984 -1.7175 -1.7317 H 1 UNK 0.0000 60 H60 -6.1879 -0.0761 -1.1587 H 1 UNK 0.0000 61 H61 -8.0458 1.0814 -0.3070 H 1 UNK 0.0000 62 H62 -9.2777 0.1935 0.5951 H 1 UNK 0.0000 63 H63 -7.6251 0.2476 1.1898 H 1 UNK 0.0000 64 H64 -8.6340 -1.9839 -2.2196 H 1 UNK 0.0000 65 H65 -8.5930 -0.2174 -2.3217 H 1 UNK 0.0000 66 H66 -9.8422 -1.0309 -1.3694 H 1 UNK 0.0000 67 H67 -1.8685 2.0406 -1.2116 H 1 UNK 0.0000 68 H68 0.9849 3.0523 -4.8391 H 1 UNK 0.0000 69 H69 1.3149 4.4225 -3.7563 H 1 UNK 0.0000 70 H70 2.9994 0.8515 -1.1835 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 10 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 47 1 18 9 48 1 19 9 49 1 20 10 11 1 21 11 50 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 15 1 29 14 19 1 30 14 51 1 31 15 16 1 32 15 52 1 33 15 53 1 34 16 17 1 35 17 18 2 36 19 41 1 37 19 20 1 38 19 30 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 25 1 44 24 54 1 45 24 55 1 46 24 56 1 47 25 26 1 48 25 57 1 49 25 58 1 50 26 27 1 51 26 59 1 52 26 60 1 53 27 28 1 54 27 29 1 55 28 61 1 56 28 62 1 57 28 63 1 58 29 64 1 59 29 65 1 60 29 66 1 61 30 38 ar 62 30 31 ar 63 31 32 ar 64 31 67 1 65 32 36 ar 66 32 33 1 67 33 34 1 68 34 35 1 69 34 68 1 70 34 69 1 71 35 36 1 72 36 37 ar 73 37 38 ar 74 37 70 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT