@MOLECULE HT2LIG001082 83 84 1 SMALL USER_CHARGES @ATOM 1 C1 -14.8266 1.5396 0.5300 C.3 1 UNK 0.0000 2 C2 -14.5539 0.3149 -0.3545 C.3 1 UNK 0.0000 3 C3 -13.2771 -0.4553 0.0238 C.3 1 UNK 0.0000 4 C4 -11.9840 0.3457 -0.1995 C.3 1 UNK 0.0000 5 C5 -10.7198 -0.5005 0.0147 C.3 1 UNK 0.0000 6 C6 -9.4324 0.3201 -0.1534 C.3 1 UNK 0.0000 7 C7 -8.1614 -0.5370 -0.0620 C.3 1 UNK 0.0000 8 C8 -6.8831 0.3079 -0.1645 C.3 1 UNK 0.0000 9 C9 -5.6038 -0.5418 -0.2103 C.3 1 UNK 0.0000 10 C10 -4.3347 0.3238 -0.2171 C.3 1 UNK 0.0000 11 C11 -3.0452 -0.4936 -0.3890 C.3 1 UNK 0.0000 12 C12 -1.7891 0.3789 -0.2462 C.3 1 UNK 0.0000 13 C13 -0.4810 -0.3851 -0.5056 C.3 1 UNK 0.0000 14 C14 0.7505 0.4581 -0.1376 C.3 1 UNK 0.0000 15 C15 2.0960 -0.2341 -0.4378 C.3 1 UNK 0.0000 16 C16 3.2675 0.4245 0.2999 C.2 1 UNK 0.0000 17 O17 3.1885 1.5914 0.6770 O.2 1 UNK 0.0000 18 N18 4.3350 -0.3433 0.5502 N.am 1 UNK 0.0000 19 C19 5.3997 0.0206 1.4820 C.3 1 UNK 0.0000 20 C20 6.7939 -0.5101 1.0657 C.3 1 UNK 0.0000 21 C21 7.7471 -0.2290 2.2499 C.3 1 UNK 0.0000 22 C22 6.7311 -2.0382 0.8515 C.3 1 UNK 0.0000 23 C23 7.2479 0.2057 -0.2480 C.3 1 UNK 0.0000 24 C24 8.7600 0.4342 -0.3938 C.2 1 UNK 0.0000 25 C25 9.3562 1.5986 -0.0281 C.2 1 UNK 0.0000 26 O26 8.6664 2.6347 0.4767 O.3 1 UNK 0.0000 27 C27 10.8116 1.8343 -0.1158 C.2 1 UNK 0.0000 28 O28 11.2823 2.9258 0.2075 O.2 1 UNK 0.0000 29 C29 11.6470 0.6971 -0.5800 C.ar 1 UNK 0.0000 30 C30 13.0551 0.8231 -0.5953 C.ar 1 UNK 0.0000 31 C31 13.8613 -0.2501 -1.0179 C.ar 1 UNK 0.0000 32 C32 13.2651 -1.4548 -1.4310 C.ar 1 UNK 0.0000 33 C33 11.8631 -1.5876 -1.4213 C.ar 1 UNK 0.0000 34 C34 11.0418 -0.5180 -0.9946 C.ar 1 UNK 0.0000 35 C35 9.5562 -0.6861 -0.9750 C.2 1 UNK 0.0000 36 O36 9.0234 -1.7024 -1.4214 O.2 1 UNK 0.0000 37 H37 -15.7755 2.0051 0.2636 H 1 UNK 0.0000 38 H38 -14.8781 1.2638 1.5835 H 1 UNK 0.0000 39 H39 -14.0511 2.2970 0.4177 H 1 UNK 0.0000 40 H40 -15.4046 -0.3638 -0.2818 H 1 UNK 0.0000 41 H41 -14.5043 0.6207 -1.4003 H 1 UNK 0.0000 42 H42 -13.2364 -1.3671 -0.5739 H 1 UNK 0.0000 43 H43 -13.3361 -0.7801 1.0636 H 1 UNK 0.0000 44 H44 -11.9773 0.7501 -1.2127 H 1 UNK 0.0000 45 H45 -11.9621 1.2022 0.4750 H 1 UNK 0.0000 46 H46 -10.7392 -0.9440 1.0115 H 1 UNK 0.0000 47 H47 -10.7182 -1.3313 -0.6928 H 1 UNK 0.0000 48 H48 -9.4024 1.1026 0.6063 H 1 UNK 0.0000 49 H49 -9.4503 0.8298 -1.1179 H 1 UNK 0.0000 50 H50 -8.1722 -1.2830 -0.8574 H 1 UNK 0.0000 51 H51 -8.1561 -1.0889 0.8787 H 1 UNK 0.0000 52 H52 -6.8374 0.9931 0.6833 H 1 UNK 0.0000 53 H53 -6.9287 0.9302 -1.0593 H 1 UNK 0.0000 54 H54 -5.6214 -1.1743 -1.0994 H 1 UNK 0.0000 55 H55 -5.5772 -1.2149 0.6484 H 1 UNK 0.0000 56 H56 -4.3982 1.0604 -1.0196 H 1 UNK 0.0000 57 H57 -4.2855 0.8904 0.7142 H 1 UNK 0.0000 58 H58 -3.0150 -1.2916 0.3538 H 1 UNK 0.0000 59 H59 -3.0498 -0.9796 -1.3653 H 1 UNK 0.0000 60 H60 -1.8496 1.2263 -0.9306 H 1 UNK 0.0000 61 H61 -1.7698 0.8021 0.7594 H 1 UNK 0.0000 62 H62 -0.4731 -1.3055 0.0803 H 1 UNK 0.0000 63 H63 -0.4317 -0.6817 -1.5543 H 1 UNK 0.0000 64 H64 0.7194 1.4115 -0.6673 H 1 UNK 0.0000 65 H65 0.6956 0.7043 0.9246 H 1 UNK 0.0000 66 H66 2.0425 -1.2789 -0.1310 H 1 UNK 0.0000 67 H67 2.2975 -0.2261 -1.5091 H 1 UNK 0.0000 68 H68 4.3475 -1.2791 0.1771 H 1 UNK 0.0000 69 H69 5.1201 -0.3802 2.4578 H 1 UNK 0.0000 70 H70 5.4486 1.1041 1.6141 H 1 UNK 0.0000 71 H71 8.7473 -0.6293 2.0831 H 1 UNK 0.0000 72 H72 7.8411 0.8401 2.4433 H 1 UNK 0.0000 73 H73 7.3807 -0.6882 3.1688 H 1 UNK 0.0000 74 H74 7.7233 -2.4674 0.7137 H 1 UNK 0.0000 75 H75 6.2853 -2.5412 1.7097 H 1 UNK 0.0000 76 H76 6.1453 -2.3074 -0.0276 H 1 UNK 0.0000 77 H77 6.8635 -0.3154 -1.1262 H 1 UNK 0.0000 78 H78 6.7680 1.1834 -0.3053 H 1 UNK 0.0000 79 H79 9.3126 3.3134 0.6418 H 1 UNK 0.0000 80 H80 13.5243 1.7447 -0.2775 H 1 UNK 0.0000 81 H81 14.9375 -0.1489 -1.0230 H 1 UNK 0.0000 82 H82 13.8837 -2.2800 -1.7553 H 1 UNK 0.0000 83 H83 11.4191 -2.5212 -1.7397 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 1 27 9 54 1 28 9 55 1 29 10 11 1 30 10 56 1 31 10 57 1 32 11 12 1 33 11 58 1 34 11 59 1 35 12 13 1 36 12 60 1 37 12 61 1 38 13 14 1 39 13 62 1 40 13 63 1 41 14 15 1 42 14 64 1 43 14 65 1 44 15 16 1 45 15 66 1 46 15 67 1 47 16 17 2 48 16 18 am BACKBONE|DICT|INTERRES 49 18 19 1 50 18 68 1 51 19 20 1 52 19 69 1 53 19 70 1 54 20 21 1 55 20 22 1 56 20 23 1 57 21 71 1 58 21 72 1 59 21 73 1 60 22 74 1 61 22 75 1 62 22 76 1 63 23 24 1 64 23 77 1 65 23 78 1 66 24 35 1 67 24 25 2 68 25 26 1 69 25 27 1 70 26 79 1 71 27 28 2 72 27 29 1 73 29 34 ar 74 29 30 ar 75 30 31 ar 76 30 80 1 77 31 32 ar 78 31 81 1 79 32 33 ar 80 32 82 1 81 33 34 ar 82 33 83 1 83 34 35 1 84 35 36 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT