@MOLECULE HT2LIG000354 101 107 1 SMALL USER_CHARGES @ATOM 1 C1 2.9312 7.1758 -0.4604 C.3 1 UNK 0.0000 2 C2 3.2906 5.8046 -0.9986 C.2 1 UNK 0.0000 3 C3 2.7582 5.3564 -2.1501 C.2 1 UNK 0.0000 4 C4 4.2799 5.0267 -0.1279 C.3 1 UNK 0.0000 5 C5 5.7359 5.4777 -0.3959 C.3 1 UNK 0.0000 6 C6 6.5895 4.1942 -0.4979 C.3 1 UNK 0.0000 7 C7 5.7643 3.1103 0.2193 C.3 1 UNK 0.0000 8 C8 6.0445 1.6531 -0.2213 C.3 1 UNK 0.0000 9 C9 4.9528 0.6761 0.3014 C.3 1 UNK 0.0000 10 C10 3.4763 1.0504 -0.0879 C.3 1 UNK 0.0000 11 C11 3.3948 0.8531 -1.6371 C.3 1 UNK 0.0000 12 C12 3.2452 2.5662 0.3111 C.3 1 UNK 0.0000 13 C13 1.7949 3.0434 0.0802 C.3 1 UNK 0.0000 14 C14 0.7599 2.1333 0.7702 C.3 1 UNK 0.0000 15 C15 0.9437 0.6839 0.2671 C.3 1 UNK 0.0000 16 C16 -0.2685 -0.3122 0.3918 C.3 1 UNK 0.0000 17 C17 -0.4675 -0.7690 1.8548 C.3 1 UNK 0.0000 18 C18 -1.5997 0.3665 -0.0738 C.3 1 UNK 0.0000 19 C19 -2.5698 -0.5190 -0.8935 C.3 1 UNK 0.0000 20 C20 -2.5201 -2.0246 -0.5717 C.3 1 UNK 0.0000 21 O21 -3.1867 -2.2238 0.6742 O.3 1 UNK 0.0000 22 C22 -4.1295 -3.1729 0.8021 C.2 1 UNK 0.0000 23 O23 -4.4190 -4.0005 -0.0611 O.2 1 UNK 0.0000 24 N24 -4.6999 -3.0373 2.0534 N.am 1 UNK 0.0000 25 C25 -5.8300 -3.7377 2.5549 C.ar 1 UNK 0.0000 26 C26 -6.0326 -5.1036 2.2460 C.ar 1 UNK 0.0000 27 C27 -7.1403 -5.7990 2.7628 C.ar 1 UNK 0.0000 28 C28 -8.0560 -5.1409 3.6021 C.ar 1 UNK 0.0000 29 C29 -7.8639 -3.7840 3.9304 C.ar 1 UNK 0.0000 30 C30 -8.7908 -3.1370 4.7743 C.ar 1 UNK 0.0000 31 C31 -8.6181 -1.7815 5.1094 C.ar 1 UNK 0.0000 32 C32 -7.5175 -1.0686 4.6012 C.ar 1 UNK 0.0000 33 C33 -6.5885 -1.7090 3.7582 C.ar 1 UNK 0.0000 34 C34 -6.7474 -3.0735 3.4129 C.ar 1 UNK 0.0000 35 C35 -1.0725 -2.6296 -0.6556 C.3 1 UNK 0.0000 36 C36 -0.9729 -3.3401 -2.0270 C.3 1 UNK 0.0000 37 C37 -0.8469 -3.7270 0.4178 C.3 1 UNK 0.0000 38 C38 0.0087 -1.4882 -0.6067 C.3 1 UNK 0.0000 39 C39 1.4952 -1.9255 -0.7463 C.3 1 UNK 0.0000 40 C40 2.4649 -1.3823 0.3159 C.3 1 UNK 0.0000 41 C41 2.3792 0.1426 0.6560 C.3 1 UNK 0.0000 42 C42 2.6255 0.1950 2.2042 C.3 1 UNK 0.0000 43 C43 4.3478 3.4881 -0.2902 C.3 1 UNK 0.0000 44 C44 6.0260 3.2597 1.7507 C.2 1 UNK 0.0000 45 O45 5.2188 3.6834 2.5717 O.2 1 UNK 0.0000 46 O46 7.2935 2.9002 2.0869 O.3 1 UNK 0.0000 47 H47 4.0241 5.2395 0.9110 H 1 UNK 0.0000 48 H48 3.3635 2.6591 1.3825 H 1 UNK 0.0000 49 H49 0.9430 0.8213 -0.8079 H 1 UNK 0.0000 50 H50 -3.1252 -2.4955 -1.3482 H 1 UNK 0.0000 51 H51 -0.1224 -0.9985 -1.5738 H 1 UNK 0.0000 52 H52 4.3599 3.3157 -1.3619 H 1 UNK 0.0000 53 H53 2.2441 7.7029 -1.1231 H 1 UNK 0.0000 54 H54 2.4522 7.0825 0.5148 H 1 UNK 0.0000 55 H55 3.8262 7.7876 -0.3445 H 1 UNK 0.0000 56 H56 2.9936 4.3895 -2.5653 H 1 UNK 0.0000 57 H57 2.0629 5.9640 -2.7102 H 1 UNK 0.0000 58 H58 6.0812 6.1116 0.4220 H 1 UNK 0.0000 59 H59 5.8273 6.0632 -1.3122 H 1 UNK 0.0000 60 H60 7.5890 4.3358 -0.0837 H 1 UNK 0.0000 61 H61 6.7228 3.9275 -1.5470 H 1 UNK 0.0000 62 H62 6.1260 1.5982 -1.3053 H 1 UNK 0.0000 63 H63 7.0208 1.3235 0.1361 H 1 UNK 0.0000 64 H64 5.1996 -0.3252 -0.0485 H 1 UNK 0.0000 65 H65 5.0697 0.6398 1.3811 H 1 UNK 0.0000 66 H66 3.5064 -0.1930 -1.9118 H 1 UNK 0.0000 67 H67 2.4783 1.2188 -2.0910 H 1 UNK 0.0000 68 H68 4.1832 1.3614 -2.1833 H 1 UNK 0.0000 69 H69 1.6740 4.0557 0.4662 H 1 UNK 0.0000 70 H70 1.5825 3.0966 -0.9869 H 1 UNK 0.0000 71 H71 -0.2290 2.5276 0.5477 H 1 UNK 0.0000 72 H72 0.8483 2.1911 1.8542 H 1 UNK 0.0000 73 H73 -0.3730 0.0690 2.5452 H 1 UNK 0.0000 74 H74 0.2435 -1.5378 2.1471 H 1 UNK 0.0000 75 H75 -1.4536 -1.1857 2.0349 H 1 UNK 0.0000 76 H76 -2.1261 0.7827 0.7863 H 1 UNK 0.0000 77 H77 -1.3871 1.2207 -0.7164 H 1 UNK 0.0000 78 H78 -3.5888 -0.1438 -0.7918 H 1 UNK 0.0000 79 H79 -2.3315 -0.4030 -1.9517 H 1 UNK 0.0000 80 H80 -4.3641 -2.2475 2.5777 H 1 UNK 0.0000 81 H81 -5.3388 -5.6370 1.6125 H 1 UNK 0.0000 82 H82 -7.2850 -6.8402 2.5140 H 1 UNK 0.0000 83 H83 -8.9048 -5.6835 3.9924 H 1 UNK 0.0000 84 H84 -9.6406 -3.6771 5.1656 H 1 UNK 0.0000 85 H85 -9.3321 -1.2894 5.7538 H 1 UNK 0.0000 86 H86 -7.3871 -0.0266 4.8548 H 1 UNK 0.0000 87 H87 -5.7617 -1.1305 3.3771 H 1 UNK 0.0000 88 H88 -1.7230 -4.1271 -2.1183 H 1 UNK 0.0000 89 H89 -1.1356 -2.6480 -2.8540 H 1 UNK 0.0000 90 H90 -0.0032 -3.8114 -2.1824 H 1 UNK 0.0000 91 H91 -0.9539 -3.3562 1.4340 H 1 UNK 0.0000 92 H92 -1.5708 -4.5346 0.3051 H 1 UNK 0.0000 93 H93 0.1372 -4.1868 0.3496 H 1 UNK 0.0000 94 H94 1.5900 -3.0090 -0.7628 H 1 UNK 0.0000 95 H95 1.8491 -1.6214 -1.7307 H 1 UNK 0.0000 96 H96 3.4797 -1.6670 0.0458 H 1 UNK 0.0000 97 H97 2.2643 -1.9721 1.2105 H 1 UNK 0.0000 98 H98 3.5459 -0.3141 2.4837 H 1 UNK 0.0000 99 H99 1.8641 -0.3120 2.7830 H 1 UNK 0.0000 100 H100 2.6772 1.1909 2.6324 H 1 UNK 0.0000 101 H101 7.3997 3.0332 3.0146 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 53 1 3 1 54 1 4 1 55 1 5 2 3 2 6 2 4 1 7 3 56 1 8 3 57 1 9 4 47 1 10 4 43 1 11 4 5 1 12 5 6 1 13 5 58 1 14 5 59 1 15 6 7 1 16 6 60 1 17 6 61 1 18 7 43 1 19 7 8 1 20 7 44 1 21 8 9 1 22 8 62 1 23 8 63 1 24 9 10 1 25 9 64 1 26 9 65 1 27 10 41 1 28 10 11 1 29 10 12 1 30 11 66 1 31 11 67 1 32 11 68 1 33 12 48 1 34 12 13 1 35 12 43 1 36 13 14 1 37 13 69 1 38 13 70 1 39 14 15 1 40 14 71 1 41 14 72 1 42 15 49 1 43 15 41 1 44 15 16 1 45 16 38 1 46 16 17 1 47 16 18 1 48 17 73 1 49 17 74 1 50 17 75 1 51 18 19 1 52 18 76 1 53 18 77 1 54 19 20 1 55 19 78 1 56 19 79 1 57 20 50 1 58 20 21 1 59 20 35 1 60 21 22 1 61 22 23 2 62 22 24 am BACKBONE|DICT|INTERRES 63 24 25 1 64 24 80 1 65 25 34 ar 66 25 26 ar 67 26 27 ar 68 26 81 1 69 27 28 ar 70 27 82 1 71 28 29 ar 72 28 83 1 73 29 34 ar 74 29 30 ar 75 30 31 ar 76 30 84 1 77 31 32 ar 78 31 85 1 79 32 33 ar 80 32 86 1 81 33 34 ar 82 33 87 1 83 35 36 1 84 35 37 1 85 35 38 1 86 36 88 1 87 36 89 1 88 36 90 1 89 37 91 1 90 37 92 1 91 37 93 1 92 38 51 1 93 38 39 1 94 39 40 1 95 39 94 1 96 39 95 1 97 40 41 1 98 40 96 1 99 40 97 1 100 41 42 1 101 42 98 1 102 42 99 1 103 42 100 1 104 43 52 1 105 44 45 2 106 44 46 1 107 46 101 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT