@MOLECULE HT2LIG000355 105 111 1 SMALL USER_CHARGES @ATOM 1 C1 5.4345 4.9134 -2.7878 C.3 1 UNK 0.0000 2 C2 5.0773 5.6109 -1.4680 C.2 1 UNK 0.0000 3 C3 4.2947 6.7089 -1.3437 C.2 1 UNK 0.0000 4 C4 5.6589 4.9812 -0.2011 C.3 1 UNK 0.0000 5 C5 7.1958 5.1365 -0.1121 C.3 1 UNK 0.0000 6 C6 7.7586 3.7420 0.2335 C.3 1 UNK 0.0000 7 C7 6.5853 2.9932 0.8928 C.3 1 UNK 0.0000 8 C8 6.6481 1.4511 0.7911 C.3 1 UNK 0.0000 9 C9 5.3183 0.8016 1.2526 C.3 1 UNK 0.0000 10 C10 4.0275 1.3416 0.5301 C.3 1 UNK 0.0000 11 C11 4.1213 0.7237 -0.9091 C.3 1 UNK 0.0000 12 C12 4.0440 2.9166 0.4438 C.3 1 UNK 0.0000 13 C13 2.8470 3.4320 -0.3805 C.3 1 UNK 0.0000 14 C14 1.5021 2.9584 0.1962 C.3 1 UNK 0.0000 15 C15 1.4329 1.4222 0.4561 C.3 1 UNK 0.0000 16 C16 0.0059 0.8962 0.8930 C.3 1 UNK 0.0000 17 C17 -0.4571 1.5672 2.2176 C.3 1 UNK 0.0000 18 C18 -1.0262 1.2602 -0.2302 C.3 1 UNK 0.0000 19 C19 -2.0078 0.1416 -0.6426 C.3 1 UNK 0.0000 20 C20 -2.5058 -0.6846 0.5493 C.3 1 UNK 0.0000 21 O21 -3.2451 0.2283 1.3634 O.3 1 UNK 0.0000 22 C22 -4.3655 -0.0401 2.0830 C.2 1 UNK 0.0000 23 O23 -4.8156 0.7744 2.8826 O.2 1 UNK 0.0000 24 N24 -4.9172 -1.2836 1.7942 N.am 1 UNK 0.0000 25 C25 -5.9852 -1.8948 2.4961 C.ar 1 UNK 0.0000 26 C26 -6.1331 -1.7568 3.8934 C.ar 1 UNK 0.0000 27 C27 -7.1963 -2.3923 4.5597 C.ar 1 UNK 0.0000 28 C28 -8.1368 -3.1757 3.8541 C.ar 1 UNK 0.0000 29 C29 -7.9664 -3.3221 2.4581 C.ar 1 UNK 0.0000 30 C30 -6.8971 -2.6987 1.7847 C.ar 1 UNK 0.0000 31 C31 -9.2648 -3.8167 4.5609 C.ar 1 UNK 0.0000 32 C32 -9.9078 -3.1646 5.6390 C.ar 1 UNK 0.0000 33 C33 -10.9806 -3.7709 6.3211 C.ar 1 UNK 0.0000 34 C34 -11.4322 -5.0445 5.9308 C.ar 1 UNK 0.0000 35 C35 -10.8071 -5.7069 4.8588 C.ar 1 UNK 0.0000 36 C36 -9.7321 -5.0968 4.1823 C.ar 1 UNK 0.0000 37 C37 -1.3118 -1.4021 1.2736 C.3 1 UNK 0.0000 38 C38 -1.5974 -1.6124 2.7829 C.3 1 UNK 0.0000 39 C39 -1.2256 -2.8204 0.6588 C.3 1 UNK 0.0000 40 C40 0.0627 -0.6656 1.0140 C.3 1 UNK 0.0000 41 C41 1.2192 -1.1368 1.9244 C.3 1 UNK 0.0000 42 C42 2.5844 -0.6256 1.4326 C.3 1 UNK 0.0000 43 C43 2.6809 0.9204 1.2908 C.3 1 UNK 0.0000 44 C44 2.6592 1.5300 2.7368 C.3 1 UNK 0.0000 45 C45 5.4250 3.4607 -0.0215 C.3 1 UNK 0.0000 46 C46 6.5126 3.4380 2.3867 C.2 1 UNK 0.0000 47 O47 5.6634 4.1864 2.8598 O.2 1 UNK 0.0000 48 O48 7.5469 2.9194 3.1038 O.3 1 UNK 0.0000 49 H49 5.2185 5.4957 0.6558 H 1 UNK 0.0000 50 H50 3.8816 3.3282 1.4352 H 1 UNK 0.0000 51 H51 1.5407 0.9685 -0.5240 H 1 UNK 0.0000 52 H52 -3.1828 -1.4344 0.1411 H 1 UNK 0.0000 53 H53 0.3697 -0.9916 0.0188 H 1 UNK 0.0000 54 H54 5.6125 3.0253 -0.9990 H 1 UNK 0.0000 55 H55 4.8356 4.0107 -2.9056 H 1 UNK 0.0000 56 H56 5.2702 5.5324 -3.6707 H 1 UNK 0.0000 57 H57 6.4841 4.6210 -2.8025 H 1 UNK 0.0000 58 H58 3.6605 7.5560 -1.5580 H 1 UNK 0.0000 59 H59 4.1458 6.7065 -2.4075 H 1 UNK 0.0000 60 H60 7.4366 5.8508 0.6769 H 1 UNK 0.0000 61 H61 7.6451 5.5247 -1.0265 H 1 UNK 0.0000 62 H62 8.0570 3.2351 -0.6852 H 1 UNK 0.0000 63 H63 8.6500 3.8141 0.8584 H 1 UNK 0.0000 64 H64 7.4715 1.0425 1.3758 H 1 UNK 0.0000 65 H65 6.8696 1.1558 -0.2337 H 1 UNK 0.0000 66 H66 5.3957 -0.2760 1.1056 H 1 UNK 0.0000 67 H67 5.2725 0.9065 2.3308 H 1 UNK 0.0000 68 H68 3.3089 0.9920 -1.5773 H 1 UNK 0.0000 69 H69 4.1696 -0.3627 -0.8963 H 1 UNK 0.0000 70 H70 5.0197 1.0275 -1.4391 H 1 UNK 0.0000 71 H71 2.9377 3.1491 -1.4281 H 1 UNK 0.0000 72 H72 2.8385 4.5204 -0.3696 H 1 UNK 0.0000 73 H73 0.7165 3.2768 -0.4868 H 1 UNK 0.0000 74 H74 1.3185 3.5209 1.1087 H 1 UNK 0.0000 75 H75 -0.3397 2.6483 2.1983 H 1 UNK 0.0000 76 H76 -1.5073 1.4118 2.4315 H 1 UNK 0.0000 77 H77 0.0670 1.1986 3.0927 H 1 UNK 0.0000 78 H78 -0.5229 1.5625 -1.1480 H 1 UNK 0.0000 79 H79 -1.5996 2.1384 0.0715 H 1 UNK 0.0000 80 H80 -2.8524 0.5765 -1.1784 H 1 UNK 0.0000 81 H81 -1.5196 -0.5231 -1.3560 H 1 UNK 0.0000 82 H82 -4.5389 -1.7572 0.9936 H 1 UNK 0.0000 83 H83 -5.4354 -1.1649 4.4688 H 1 UNK 0.0000 84 H84 -7.2819 -2.2729 5.6293 H 1 UNK 0.0000 85 H85 -8.6724 -3.9065 1.8876 H 1 UNK 0.0000 86 H86 -6.8009 -2.8233 0.7162 H 1 UNK 0.0000 87 H87 -9.5840 -2.1810 5.9469 H 1 UNK 0.0000 88 H88 -11.4570 -3.2559 7.1428 H 1 UNK 0.0000 89 H89 -12.2554 -5.5111 6.4524 H 1 UNK 0.0000 90 H90 -11.1493 -6.6859 4.5562 H 1 UNK 0.0000 91 H91 -9.2578 -5.6269 3.3700 H 1 UNK 0.0000 92 H92 -1.6475 -0.6734 3.3315 H 1 UNK 0.0000 93 H93 -0.8354 -2.2240 3.2649 H 1 UNK 0.0000 94 H94 -2.5420 -2.1316 2.9430 H 1 UNK 0.0000 95 H95 -1.0420 -2.7862 -0.4157 H 1 UNK 0.0000 96 H96 -0.4294 -3.4166 1.1036 H 1 UNK 0.0000 97 H97 -2.1521 -3.3764 0.8086 H 1 UNK 0.0000 98 H98 1.0409 -0.8485 2.9579 H 1 UNK 0.0000 99 H99 1.2634 -2.2248 1.9394 H 1 UNK 0.0000 100 H100 3.3602 -0.9906 2.1056 H 1 UNK 0.0000 101 H101 2.7636 -1.1153 0.4792 H 1 UNK 0.0000 102 H102 2.1769 0.8899 3.4692 H 1 UNK 0.0000 103 H103 3.6344 1.7327 3.1639 H 1 UNK 0.0000 104 H104 2.1471 2.4871 2.7863 H 1 UNK 0.0000 105 H105 8.0803 2.3764 2.5507 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 55 1 3 1 56 1 4 1 57 1 5 2 3 2 6 2 4 1 7 3 58 1 8 3 59 1 9 4 49 1 10 4 45 1 11 4 5 1 12 5 6 1 13 5 60 1 14 5 61 1 15 6 7 1 16 6 62 1 17 6 63 1 18 7 45 1 19 7 8 1 20 7 46 1 21 8 9 1 22 8 64 1 23 8 65 1 24 9 10 1 25 9 66 1 26 9 67 1 27 10 43 1 28 10 11 1 29 10 12 1 30 11 68 1 31 11 69 1 32 11 70 1 33 12 50 1 34 12 13 1 35 12 45 1 36 13 14 1 37 13 71 1 38 13 72 1 39 14 15 1 40 14 73 1 41 14 74 1 42 15 51 1 43 15 43 1 44 15 16 1 45 16 40 1 46 16 17 1 47 16 18 1 48 17 75 1 49 17 76 1 50 17 77 1 51 18 19 1 52 18 78 1 53 18 79 1 54 19 20 1 55 19 80 1 56 19 81 1 57 20 52 1 58 20 21 1 59 20 37 1 60 21 22 1 61 22 23 2 62 22 24 am BACKBONE|DICT|INTERRES 63 24 25 1 64 24 82 1 65 25 30 ar 66 25 26 ar 67 26 27 ar 68 26 83 1 69 27 28 ar 70 27 84 1 71 28 29 ar 72 28 31 1 73 29 30 ar 74 29 85 1 75 30 86 1 76 31 36 ar 77 31 32 ar 78 32 33 ar 79 32 87 1 80 33 34 ar 81 33 88 1 82 34 35 ar 83 34 89 1 84 35 36 ar 85 35 90 1 86 36 91 1 87 37 38 1 88 37 39 1 89 37 40 1 90 38 92 1 91 38 93 1 92 38 94 1 93 39 95 1 94 39 96 1 95 39 97 1 96 40 53 1 97 40 41 1 98 41 42 1 99 41 98 1 100 41 99 1 101 42 43 1 102 42 100 1 103 42 101 1 104 43 44 1 105 44 102 1 106 44 103 1 107 44 104 1 108 45 54 1 109 46 47 2 110 46 48 1 111 48 105 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT