@MOLECULE HT2LIG000352 98 103 1 SMALL USER_CHARGES @ATOM 1 C1 3.0808 6.0219 -0.6106 C.3 1 UNK 0.0000 2 C2 4.1260 5.0754 -0.0025 C.2 1 UNK 0.0000 3 C3 4.5033 5.0515 1.2977 C.2 1 UNK 0.0000 4 C4 4.7660 4.0760 -0.9698 C.3 1 UNK 0.0000 5 C5 5.6756 4.7644 -2.0172 C.3 1 UNK 0.0000 6 C6 5.2616 4.2057 -3.3958 C.3 1 UNK 0.0000 7 C7 4.6014 2.8492 -3.0890 C.3 1 UNK 0.0000 8 C8 3.5899 2.3416 -4.1450 C.3 1 UNK 0.0000 9 C9 2.7835 1.1259 -3.6120 C.3 1 UNK 0.0000 10 C10 2.0206 1.3723 -2.2624 C.3 1 UNK 0.0000 11 C11 0.8802 2.3852 -2.6232 C.3 1 UNK 0.0000 12 C12 3.0213 2.0209 -1.2254 C.3 1 UNK 0.0000 13 C13 2.3321 2.3096 0.1188 C.3 1 UNK 0.0000 14 C14 1.7495 1.0258 0.7202 C.3 1 UNK 0.0000 15 C15 0.7500 0.3309 -0.2407 C.3 1 UNK 0.0000 16 C16 -0.1363 -0.7894 0.4421 C.3 1 UNK 0.0000 17 C17 0.7373 -1.9207 1.0607 C.3 1 UNK 0.0000 18 C18 -0.9638 -0.1220 1.5979 C.3 1 UNK 0.0000 19 C19 -2.4522 -0.5213 1.6837 C.3 1 UNK 0.0000 20 C20 -2.6941 -2.0030 1.3574 C.3 1 UNK 0.0000 21 O21 -2.0211 -2.7973 2.3282 O.3 1 UNK 0.0000 22 C22 -2.6024 -3.1318 3.4820 C.2 1 UNK 0.0000 23 O23 -3.7510 -2.8463 3.8143 O.2 1 UNK 0.0000 24 N24 -1.6755 -3.8219 4.2303 N.am 1 UNK 0.0000 25 C25 -1.9571 -4.3855 5.5398 C.3 1 UNK 0.0000 26 C26 -2.3053 -5.8565 5.4381 C.ar 1 UNK 0.0000 27 C27 -1.2908 -6.8104 5.2136 C.ar 1 UNK 0.0000 28 C28 -1.6172 -8.1756 5.0986 C.ar 1 UNK 0.0000 29 C29 -2.9596 -8.5895 5.2037 C.ar 1 UNK 0.0000 30 C30 -3.9752 -7.6382 5.4204 C.ar 1 UNK 0.0000 31 C31 -3.6489 -6.2728 5.5345 C.ar 1 UNK 0.0000 32 C32 -2.2447 -2.3482 -0.1004 C.3 1 UNK 0.0000 33 C33 -3.5008 -2.2060 -0.9941 C.3 1 UNK 0.0000 34 C34 -1.8112 -3.8328 -0.2010 C.3 1 UNK 0.0000 35 C35 -1.1450 -1.3431 -0.6228 C.3 1 UNK 0.0000 36 C36 -0.4370 -1.7801 -1.9262 C.3 1 UNK 0.0000 37 C37 0.3341 -0.6094 -2.5602 C.3 1 UNK 0.0000 38 C38 1.4224 0.0144 -1.6376 C.3 1 UNK 0.0000 39 C39 2.5481 -1.0606 -1.4978 C.3 1 UNK 0.0000 40 C40 3.7890 3.2341 -1.8281 C.3 1 UNK 0.0000 41 C41 5.7406 1.8028 -2.8859 C.2 1 UNK 0.0000 42 O42 6.0847 1.3284 -1.8082 O.2 1 UNK 0.0000 43 O43 6.3588 1.4883 -4.0547 O.3 1 UNK 0.0000 44 H44 5.3813 3.3930 -0.3809 H 1 UNK 0.0000 45 H45 3.7853 1.2925 -0.9804 H 1 UNK 0.0000 46 H46 0.0062 1.0915 -0.4580 H 1 UNK 0.0000 47 H47 -3.7629 -2.2087 1.4417 H 1 UNK 0.0000 48 H48 -1.7093 -0.4580 -0.9227 H 1 UNK 0.0000 49 H49 3.0390 3.9442 -2.1587 H 1 UNK 0.0000 50 H50 3.4044 6.3841 -1.5860 H 1 UNK 0.0000 51 H51 2.8779 6.9040 -0.0017 H 1 UNK 0.0000 52 H52 2.1367 5.4948 -0.7491 H 1 UNK 0.0000 53 H53 4.5963 5.2669 2.3518 H 1 UNK 0.0000 54 H54 3.7978 5.8351 1.5028 H 1 UNK 0.0000 55 H55 6.7167 4.5167 -1.8062 H 1 UNK 0.0000 56 H56 5.6082 5.8526 -2.0006 H 1 UNK 0.0000 57 H57 6.1092 4.1361 -4.0793 H 1 UNK 0.0000 58 H58 4.5372 4.8762 -3.8595 H 1 UNK 0.0000 59 H59 2.9181 3.1464 -4.4397 H 1 UNK 0.0000 60 H60 4.1022 2.0611 -5.0661 H 1 UNK 0.0000 61 H61 3.4990 0.3156 -3.5166 H 1 UNK 0.0000 62 H62 2.0865 0.8000 -4.3843 H 1 UNK 0.0000 63 H63 1.2466 3.3331 -3.0037 H 1 UNK 0.0000 64 H64 0.2401 2.0192 -3.4230 H 1 UNK 0.0000 65 H65 0.2358 2.6520 -1.7909 H 1 UNK 0.0000 66 H66 1.5621 3.0732 0.0126 H 1 UNK 0.0000 67 H67 3.0576 2.7040 0.8282 H 1 UNK 0.0000 68 H68 1.2811 1.2778 1.6699 H 1 UNK 0.0000 69 H69 2.5744 0.3609 0.9700 H 1 UNK 0.0000 70 H70 0.2839 -2.3785 1.9333 H 1 UNK 0.0000 71 H71 1.7060 -1.5684 1.4049 H 1 UNK 0.0000 72 H72 0.9193 -2.7420 0.3749 H 1 UNK 0.0000 73 H73 -0.4876 -0.3224 2.5587 H 1 UNK 0.0000 74 H74 -0.9549 0.9649 1.5161 H 1 UNK 0.0000 75 H75 -3.0303 0.0877 0.9883 H 1 UNK 0.0000 76 H76 -2.8436 -0.2797 2.6725 H 1 UNK 0.0000 77 H77 -0.7839 -3.9809 3.7911 H 1 UNK 0.0000 78 H78 -2.7615 -3.8391 6.0375 H 1 UNK 0.0000 79 H79 -1.0743 -4.2695 6.1695 H 1 UNK 0.0000 80 H80 -0.2608 -6.4960 5.1268 H 1 UNK 0.0000 81 H81 -0.8390 -8.9048 4.9263 H 1 UNK 0.0000 82 H82 -3.2110 -9.6363 5.1123 H 1 UNK 0.0000 83 H83 -5.0061 -7.9530 5.4939 H 1 UNK 0.0000 84 H84 -4.4318 -5.5433 5.6872 H 1 UNK 0.0000 85 H85 -3.2967 -2.4445 -2.0372 H 1 UNK 0.0000 86 H86 -3.9062 -1.1941 -0.9649 H 1 UNK 0.0000 87 H87 -4.2970 -2.8772 -0.6691 H 1 UNK 0.0000 88 H88 -2.5873 -4.4919 0.1897 H 1 UNK 0.0000 89 H89 -0.9069 -4.0439 0.3657 H 1 UNK 0.0000 90 H90 -1.6274 -4.1384 -1.2305 H 1 UNK 0.0000 91 H91 -1.1720 -2.1215 -2.6536 H 1 UNK 0.0000 92 H92 0.2160 -2.6345 -1.7597 H 1 UNK 0.0000 93 H93 -0.4209 0.1248 -2.8293 H 1 UNK 0.0000 94 H94 0.7764 -0.9391 -3.5005 H 1 UNK 0.0000 95 H95 2.9507 -1.3725 -2.4580 H 1 UNK 0.0000 96 H96 3.3850 -0.7518 -0.8774 H 1 UNK 0.0000 97 H97 2.2038 -1.9896 -1.0685 H 1 UNK 0.0000 98 H98 7.0446 0.8703 -3.8610 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 50 1 3 1 51 1 4 1 52 1 5 2 3 2 6 2 4 1 7 3 53 1 8 3 54 1 9 4 44 1 10 4 40 1 11 4 5 1 12 5 6 1 13 5 55 1 14 5 56 1 15 6 7 1 16 6 57 1 17 6 58 1 18 7 40 1 19 7 8 1 20 7 41 1 21 8 9 1 22 8 59 1 23 8 60 1 24 9 10 1 25 9 61 1 26 9 62 1 27 10 38 1 28 10 11 1 29 10 12 1 30 11 63 1 31 11 64 1 32 11 65 1 33 12 45 1 34 12 13 1 35 12 40 1 36 13 14 1 37 13 66 1 38 13 67 1 39 14 15 1 40 14 68 1 41 14 69 1 42 15 46 1 43 15 38 1 44 15 16 1 45 16 35 1 46 16 17 1 47 16 18 1 48 17 70 1 49 17 71 1 50 17 72 1 51 18 19 1 52 18 73 1 53 18 74 1 54 19 20 1 55 19 75 1 56 19 76 1 57 20 47 1 58 20 21 1 59 20 32 1 60 21 22 1 61 22 23 2 62 22 24 am BACKBONE|DICT|INTERRES 63 24 25 1 64 24 77 1 65 25 26 1 66 25 78 1 67 25 79 1 68 26 31 ar 69 26 27 ar 70 27 28 ar 71 27 80 1 72 28 29 ar 73 28 81 1 74 29 30 ar 75 29 82 1 76 30 31 ar 77 30 83 1 78 31 84 1 79 32 33 1 80 32 34 1 81 32 35 1 82 33 85 1 83 33 86 1 84 33 87 1 85 34 88 1 86 34 89 1 87 34 90 1 88 35 48 1 89 35 36 1 90 36 37 1 91 36 91 1 92 36 92 1 93 37 38 1 94 37 93 1 95 37 94 1 96 38 39 1 97 39 95 1 98 39 96 1 99 39 97 1 100 40 49 1 101 41 42 2 102 41 43 1 103 43 98 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT